2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

C22H26ClNO5 — CID 173226487

IUPAC2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=C(Cl)C(=O)c2cc(OC)c(OC)cc2OC)cc1N(C)C
InChIInChI=1S/C22H26ClNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)22(25)15-12-20(27-5)21(28-6)13-19(15)26-4/h8-13H,7H2,1-6H3
InChIKeyFSILDMIHWSBYJC-UHFFFAOYSA-N
MW419.91 g/mol
LogP4.64
Rot. Bonds9

About 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one

2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 173226487) has the molecular formula C22H26ClNO5 and a molecular weight of 419.91 g/mol. Its IUPAC name is 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID173226487
Molecular FormulaC22H26ClNO5
Molecular Weight419.91 g/mol
Exact Mass419.15
IUPAC Name2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCCOc1ccc(C=C(Cl)C(=O)c2cc(OC)c(OC)cc2OC)cc1N(C)C
InChIInChI=1S/C22H26ClNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)22(25)15-12-20(27-5)21(28-6)13-19(15)26-4/h8-13H,7H2,1-6H3
InChIKeyFSILDMIHWSBYJC-UHFFFAOYSA-N
XLogP4.64
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.91
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 173208501
3-[4-amino-3-(dimethylamino)phenyl]-2-chloro-1-(2,3,4-trimethoxyphenyl)prop-2-en-1-one
CID 173218499
(E)-2-chloro-1-[3-(dimethylamino)-4-ethoxyphenyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 87978465
3-[3-(dimethylamino)-4-methoxyphenyl]-2-methyl-1-(2,3,4,5-tetramethoxyphenyl)prop-2-en-1-one
CID 173208806
3-(4-amino-3-methoxyphenyl)-2-chloro-1-(2,5-dimethoxyphenyl)prop-2-en-1-one
CID 173208401
3-(4-ethoxy-3-methoxyphenyl)-2-fluoroprop-2-enoic acid
CID 79726801
(Z)-2-chloro-3-[4-(dimethylamino)phenyl]-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 14256100
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
1-[4-amino-3-(dimethylamino)phenyl]-2-chloro-3-(2,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 91079085
2-[(4-ethoxy-3-methoxyphenyl)methylidene]-3-methylbutan-1-ol
CID 79335808
3-(3-ethoxy-4-methoxyphenyl)-2-methylprop-2-en-1-ol
CID 79335593
N-(4-ethoxy-3-methoxyphenyl)-2,4,5-trimethoxybenzamide
CID 9103295

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 173226487) is 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is CCOc1ccc(C=C(Cl)C(=O)c2cc(OC)c(OC)cc2OC)cc1N(C)C.
What is the InChIKey of 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is FSILDMIHWSBYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO5/c1-7-29-18-9-8-14(11-17(18)24(2)3)10-16(23)22(25)15-12-20(27-5)21(28-6)13-19(15)26-4/h8-13H,7H2,1-6H3.
What are the key properties of 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one?
2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 419.91 g/mol, XLogP of 4.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-[3-(dimethylamino)-4-ethoxyphenyl]-1-(2,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 173226487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).