(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide

C21H24ClNO5 — CID 9477731

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H24ClNO5/c1-13(16-12-15(25-2)7-8-18(16)26-3)23-20(24)9-6-14-10-17(22)21(28-5)19(11-14)27-4/h6-13H,1-5H3,(H,23,24)/b9-6+/t13-/m1/s1
InChIKeyFECOUMLIYWMSKP-YSKGHYERSA-N
MW405.88 g/mol
LogP4.26
Rot. Bonds8

About (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide (PubChem CID 9477731) has the molecular formula C21H24ClNO5 and a molecular weight of 405.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
PubChem CID9477731
Molecular FormulaC21H24ClNO5
Molecular Weight405.88 g/mol
Exact Mass405.13
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(OC)c([C@@H](C)NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1
InChIInChI=1S/C21H24ClNO5/c1-13(16-12-15(25-2)7-8-18(16)26-3)23-20(24)9-6-14-10-17(22)21(28-5)19(11-14)27-4/h6-13H,1-5H3,(H,23,24)/b9-6+/t13-/m1/s1
InChIKeyFECOUMLIYWMSKP-YSKGHYERSA-N
XLogP4.26
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9263046
(E)-3-(3-chlorophenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9476999
(E)-N-[(1R)-1-(2-methoxyphenyl)ethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7719138
(2R)-2-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]-3-methylbutanamide
CID 95323151
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-(4-nitrophenyl)prop-2-enamide
CID 26442165
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(2,4-dimethoxyphenyl)methyl]prop-2-enamide
CID 46590061
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
ethyl 3-[3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoylamino]-3-(3-methoxyphenyl)propanoate
CID 55877831
(E)-3-(2,5-dimethoxyphenyl)-N-[1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 51144624
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
(E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)-N-pentan-2-ylprop-2-enamide
CID 42979719

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide (CID 9477731) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide is COc1ccc(OC)c([C@@H](C)NC(=O)/C=C/c2cc(Cl)c(OC)c(OC)c2)c1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide?
The InChIKey is FECOUMLIYWMSKP-YSKGHYERSA-N. The full InChI is InChI=1S/C21H24ClNO5/c1-13(16-12-15(25-2)7-8-18(16)26-3)23-20(24)9-6-14-10-17(22)21(28-5)19(11-14)27-4/h6-13H,1-5H3,(H,23,24)/b9-6+/t13-/m1/s1.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide has a molecular weight of 405.88 g/mol, XLogP of 4.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9477731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).