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

C21H24ClNO4 — CID 9263046

IUPAC(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-13-6-8-18(25-3)16(10-13)14(2)23-20(24)9-7-15-11-17(22)21(27-5)19(12-15)26-4/h6-12,14H,1-5H3,(H,23,24)/b9-7+/t14-/m1/s1
InChIKeyJSAQELROAVTYCT-RCQQVGEISA-N
MW389.88 g/mol
LogP4.56
Rot. Bonds7

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

(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide (PubChem CID 9263046) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
PubChem CID9263046
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
SMILESCOc1ccc(C)cc1[C@@H](C)NC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-13-6-8-18(25-3)16(10-13)14(2)23-20(24)9-7-15-11-17(22)21(27-5)19(12-15)26-4/h6-12,14H,1-5H3,(H,23,24)/b9-7+/t14-/m1/s1
InChIKeyJSAQELROAVTYCT-RCQQVGEISA-N
XLogP4.56
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,5-dimethoxyphenyl)ethyl]prop-2-enamide
CID 9477731
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(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)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 26709773
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 9315187
(E)-3-(2,4-dimethoxyphenyl)-N-[(1S)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9262378
(E)-3-(furan-2-yl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9048389
N-[1-(2-methoxy-5-methylphenyl)ethyl]-3-methylbut-2-enamide
CID 47010076
N-[4-[[(E)-3-(3-chloro-4,5-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]-2-methylpropanamide
CID 26679759
2-chloro-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]benzamide
CID 26009266
(E)-3-(3,4-dimethoxyphenyl)-N-[1-(2-methylphenyl)ethyl]prop-2-enamide
CID 51149237

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide (CID 9263046) is (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide is COc1ccc(C)cc1[C@@H](C)NC(=O)/C=C/c1cc(Cl)c(OC)c(OC)c1.
What is the InChIKey of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
The InChIKey is JSAQELROAVTYCT-RCQQVGEISA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13-6-8-18(25-3)16(10-13)14(2)23-20(24)9-7-15-11-17(22)21(27-5)19(12-15)26-4/h6-12,14H,1-5H3,(H,23,24)/b9-7+/t14-/m1/s1.
What are the key properties of (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide?
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide has a molecular weight of 389.88 g/mol, XLogP of 4.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide is sourced from PubChem (CID 9263046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).