(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide

C24H27ClN2O4 — CID 26985046

IUPAC(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1
InChIInChI=1S/C24H27ClN2O4/c1-4-16(3)18-6-8-20(9-7-18)30-10-11-31-23-21(25)13-17(14-22(23)29-5-2)12-19(15-26)24(27)28/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H2,27,28)/b19-12+/t16-/m0/s1
InChIKeyDNIOUJWCXWOGSG-QUYZQLMHSA-N
MW442.94 g/mol
LogP5.10
Rot. Bonds11

About (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide

(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide (PubChem CID 26985046) has the molecular formula C24H27ClN2O4 and a molecular weight of 442.94 g/mol. Its IUPAC name is (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
PubChem CID26985046
Molecular FormulaC24H27ClN2O4
Molecular Weight442.94 g/mol
Exact Mass442.17
IUPAC Name(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
SMILESCCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1
InChIInChI=1S/C24H27ClN2O4/c1-4-16(3)18-6-8-20(9-7-18)30-10-11-31-23-21(25)13-17(14-22(23)29-5-2)12-19(15-26)24(27)28/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H2,27,28)/b19-12+/t16-/m0/s1
InChIKeyDNIOUJWCXWOGSG-QUYZQLMHSA-N
XLogP5.10
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.94
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-[2-(4-butan-2-ylphenoxy)ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 6309597
3-[4-[2-(4-bromophenoxy)ethoxy]-3-chloro-5-methoxyphenyl]-2-cyanoprop-2-enamide
CID 2889364
(E)-2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 6245005
2-cyano-3-[3-ethoxy-4-[2-(4-methylphenoxy)ethoxy]phenyl]prop-2-enamide
CID 5001447
3-[3-chloro-4-[2-(4-fluorophenoxy)ethoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoic acid
CID 20988497
3-chloro-5-ethoxy-4-[2-(4-propan-2-ylphenoxy)ethoxy]benzonitrile
CID 22686695
ethyl 3-[3-chloro-5-methoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]-2-cyanoprop-2-enoate
CID 4269752
(Z)-N-(5-butyl-1,3,4-thiadiazol-2-yl)-3-[3-chloro-5-ethoxy-4-(2-phenoxyethoxy)phenyl]-2-cyanoprop-2-enamide
CID 170910657
(E)-2-cyano-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 6281097
(Z)-N-carbamoyl-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]-2-cyanoprop-2-enamide
CID 126229506
(Z)-N-carbamoyl-3-[3-chloro-5-ethoxy-4-(naphthalen-2-ylmethoxy)phenyl]-2-cyanoprop-2-enamide
CID 126252520
(E)-3-(3-chloro-5-ethoxy-4-propoxyphenyl)-2-cyano-N-(4-ethylphenyl)prop-2-enamide
CID 18268649

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?
The IUPAC name of (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide (CID 26985046) is (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?
The canonical SMILES for (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide is CCOc1cc(/C=C(\C#N)C(N)=O)cc(Cl)c1OCCOc1ccc([C@@H](C)CC)cc1.
What is the InChIKey of (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?
The InChIKey is DNIOUJWCXWOGSG-QUYZQLMHSA-N. The full InChI is InChI=1S/C24H27ClN2O4/c1-4-16(3)18-6-8-20(9-7-18)30-10-11-31-23-21(25)13-17(14-22(23)29-5-2)12-19(15-26)24(27)28/h6-9,12-14,16H,4-5,10-11H2,1-3H3,(H2,27,28)/b19-12+/t16-/m0/s1.
What are the key properties of (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide?
(E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide has a molecular weight of 442.94 g/mol, XLogP of 5.10, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[2-[4-[(2S)-butan-2-yl]phenoxy]ethoxy]-3-chloro-5-ethoxyphenyl]-2-cyanoprop-2-enamide is sourced from PubChem (CID 26985046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).