(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

C21H24ClNO4 — CID 26709773

IUPAC(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-13(2)27-21-16(22)11-15(12-19(21)26-5)7-9-20(24)23-17-10-14(3)6-8-18(17)25-4/h6-13H,1-5H3,(H,23,24)/b9-7+
InChIKeyLIRCJMYRCUHYRR-VQHVLOKHSA-N
MW389.88 g/mol
LogP5.10
Rot. Bonds7

About (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide

(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (PubChem CID 26709773) has the molecular formula C21H24ClNO4 and a molecular weight of 389.88 g/mol. Its IUPAC name is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
PubChem CID26709773
Molecular FormulaC21H24ClNO4
Molecular Weight389.88 g/mol
Exact Mass389.14
IUPAC Name(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
SMILESCOc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1
InChIInChI=1S/C21H24ClNO4/c1-13(2)27-21-16(22)11-15(12-19(21)26-5)7-9-20(24)23-17-10-14(3)6-8-18(17)25-4/h6-13H,1-5H3,(H,23,24)/b9-7+
InChIKeyLIRCJMYRCUHYRR-VQHVLOKHSA-N
XLogP5.10
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.88
LogP ≤ 55.10
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-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9098331
(E)-N-(3-acetamido-2-methylphenyl)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 24673578
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(4-fluoro-2-methylphenyl)prop-2-enamide
CID 26886374
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2,4-difluorophenyl)prop-2-enamide
CID 26359994
(E)-3-(3-chloro-4-ethoxy-5-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 9314064
4-[[(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoyl]amino]benzamide
CID 8885090
2-[3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)prop-2-enoylamino]-N-cyclopropylbenzamide
CID 74513680
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-pentan-3-ylprop-2-enamide
CID 24680923
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 9192306
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-[(1R)-1-(2-methoxy-5-methylphenyl)ethyl]prop-2-enamide
CID 9263046
3-(3-chlorophenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide
CID 887196
(E)-3-(3-chloro-4,5-dimethoxyphenyl)-N-(4-chloro-2-methoxy-5-methylphenyl)prop-2-enamide
CID 9396854

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide (CID 26709773) is (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is COc1ccc(C)cc1NC(=O)/C=C/c1cc(Cl)c(OC(C)C)c(OC)c1.
What is the InChIKey of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
The InChIKey is LIRCJMYRCUHYRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H24ClNO4/c1-13(2)27-21-16(22)11-15(12-19(21)26-5)7-9-20(24)23-17-10-14(3)6-8-18(17)25-4/h6-13H,1-5H3,(H,23,24)/b9-7+.
What are the key properties of (E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide?
(E)-3-(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide has a molecular weight of 389.88 g/mol, XLogP of 5.10, 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-5-methoxy-4-propan-2-yloxyphenyl)-N-(2-methoxy-5-methylphenyl)prop-2-enamide is sourced from PubChem (CID 26709773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).