2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid

C19H18ClNO6 — CID 17296321

IUPAC2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C19H18ClNO6/c1-25-15-6-5-12(20)8-11(15)4-7-18(22)21-14-10-17(27-3)16(26-2)9-13(14)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-4+
InChIKeyCJQUYACCKJNKOK-QPJJXVBHSA-N
MW391.81 g/mol
LogP3.72
Rot. Bonds7

About 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid

2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid (PubChem CID 17296321) has the molecular formula C19H18ClNO6 and a molecular weight of 391.81 g/mol. Its IUPAC name is 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid.

Molecular Properties

Compound Name2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
PubChem CID17296321
Molecular FormulaC19H18ClNO6
Molecular Weight391.81 g/mol
Exact Mass391.08
IUPAC Name2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid
SMILESCOc1ccc(Cl)cc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1C(=O)O
InChIInChI=1S/C19H18ClNO6/c1-25-15-6-5-12(20)8-11(15)4-7-18(22)21-14-10-17(27-3)16(26-2)9-13(14)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-4+
InChIKeyCJQUYACCKJNKOK-QPJJXVBHSA-N
XLogP3.72
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.81
LogP ≤ 53.72
H-Bond Donors ≤ 52
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-(5-chloro-2-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 17340973
3-[3-(5-chloro-2-methoxyphenyl)prop-2-enoylamino]-4-methylbenzoic acid
CID 71951631
(E)-3-(5-chloro-2-methoxyphenyl)-N-(2,4-dioxo-1H-pyrimidin-5-yl)prop-2-enamide
CID 17342181
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 55874184
(E)-N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,4-dichlorophenyl)prop-2-enamide
CID 1181184
(E)-N-(5-chloro-2-methylphenyl)-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 682471
3-(5-chloro-2-methoxyphenyl)-N-ethylprop-2-enamide
CID 75268042
methyl 5-chloro-4-[3-(2,4-dichlorophenyl)prop-2-enoylamino]-2-methoxybenzoate
CID 1183481
N-(5-chloro-2-methoxyphenyl)-3-(3,5-dichloro-2-methoxyphenyl)prop-2-enamide
CID 1421848
(E)-N-(3-acetylphenyl)-3-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 17171618
(E)-3-(5-chloro-2-methoxyphenyl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 52696409
(E)-3-(5-chloro-2-methoxyphenyl)-N-(3-hydroxyphenyl)prop-2-enamide
CID 17341111

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The IUPAC name of 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid (CID 17296321) is 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid.
What is the SMILES notation for 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The canonical SMILES for 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid is COc1ccc(Cl)cc1/C=C/C(=O)Nc1cc(OC)c(OC)cc1C(=O)O.
What is the InChIKey of 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
The InChIKey is CJQUYACCKJNKOK-QPJJXVBHSA-N. The full InChI is InChI=1S/C19H18ClNO6/c1-25-15-6-5-12(20)8-11(15)4-7-18(22)21-14-10-17(27-3)16(26-2)9-13(14)19(23)24/h4-10H,1-3H3,(H,21,22)(H,23,24)/b7-4+.
What are the key properties of 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid?
2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid has a molecular weight of 391.81 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl]amino]-4,5-dimethoxybenzoic acid is sourced from PubChem (CID 17296321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).