(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten

C115H132N3O15S3W- — CID 162132218

IUPAC(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten
SMILESCCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cnccc4CCC)cc3)c2)cc1.[CH3-].[W]
InChIInChI=1S/3C38H43NO5S.CH3.W/c3*1-4-6-22-43-23-24-44-36-15-11-31(12-16-36)32-13-19-38(42-3)33(26-32)10-14-35(40)25-29-8-17-37(18-9-29)45(41)28-34-27-39-21-20-30(34)7-5-2;;/h3*8-21,26-27H,4-7,22-25,28H2,1-3H3;1H3;/q;;;-1;/b3*14-10+;;/t2*45-;;;/m10.../s1
InChIKeyKKMWFYPGGZULGQ-NZTRVXJOSA-N
MW2076.37 g/mol
LogP24.56
Rot. Bonds54

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten (PubChem CID 162132218) has the molecular formula C115H132N3O15S3W- and a molecular weight of 2076.37 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten.

Molecular Properties

Compound Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten
PubChem CID162132218
Molecular FormulaC115H132N3O15S3W-
Molecular Weight2076.37 g/mol
Exact Mass2074.83
IUPAC Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten
SMILESCCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cnccc4CCC)cc3)c2)cc1.[CH3-].[W]
InChIInChI=1S/3C38H43NO5S.CH3.W/c3*1-4-6-22-43-23-24-44-36-15-11-31(12-16-36)32-13-19-38(42-3)33(26-32)10-14-35(40)25-29-8-17-37(18-9-29)45(41)28-34-27-39-21-20-30(34)7-5-2;;/h3*8-21,26-27H,4-7,22-25,28H2,1-3H3;1H3;/q;;;-1;/b3*14-10+;;/t2*45-;;;/m10.../s1
InChIKeyKKMWFYPGGZULGQ-NZTRVXJOSA-N
XLogP24.56
TPSA224.16 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds54
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002076.37
LogP ≤ 524.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten with MolForge

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Related Compounds

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-methyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158179809
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231220
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231221
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158231222
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylphenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 159463260
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157211012
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-chloro-2-methoxyphenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158512755
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157092106
(E)-4-[5-(4-butoxyphenyl)-2-(difluoromethoxy)phenyl]-1-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158295419
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 158178844
(E)-4-[5-(4-butoxyphenyl)-2-(2,2-difluoroethoxy)phenyl]-1-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157244366
(E)-4-[5-(4-butoxyphenyl)-2-chlorophenyl]-1-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 157244365

Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten?
The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten (CID 162132218) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten.
What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten?
The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten is CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc(S(=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4cnccc4CCC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4cnccc4CCC)cc3)c2)cc1.[CH3-].[W].
What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten?
The InChIKey is KKMWFYPGGZULGQ-NZTRVXJOSA-N. The full InChI is InChI=1S/3C38H43NO5S.CH3.W/c3*1-4-6-22-43-23-24-44-36-15-11-31(12-16-36)32-13-19-38(42-3)33(26-32)10-14-35(40)25-29-8-17-37(18-9-29)45(41)28-34-27-39-21-20-30(34)7-5-2;;/h3*8-21,26-27H,4-7,22-25,28H2,1-3H3;1H3;/q;;;-1;/b3*14-10+;;/t2*45-;;;/m10.../s1.
What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten?
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten has a molecular weight of 2076.37 g/mol, XLogP of 24.56, 54 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(S)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-1-[4-[(R)-(4-propyl-3-pyridinyl)methylsulfinyl]phenyl]but-3-en-2-one;carbanide;tungsten is sourced from PubChem (CID 162132218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).