(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid

C14H16ClNO4 — CID 102700386

IUPAC(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOC(C)CNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO4/c1-9(20-2)8-16-14(19)11-4-3-10(12(15)7-11)5-6-13(17)18/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyLOECLLPGZQPXPW-AATRIKPKSA-N
MW297.74 g/mol
LogP2.20
Rot. Bonds6

About (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid

(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid (PubChem CID 102700386) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
PubChem CID102700386
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Name(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid
SMILESCOC(C)CNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1
InChIInChI=1S/C14H16ClNO4/c1-9(20-2)8-16-14(19)11-4-3-10(12(15)7-11)5-6-13(17)18/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+
InChIKeyLOECLLPGZQPXPW-AATRIKPKSA-N
XLogP2.20
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[2-chloro-4-(1-methoxypropan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308004
(E)-3-[2-chloro-4-(3-methylbutan-2-ylcarbamoyl)phenyl]prop-2-enoic acid
CID 81308303
(E)-3-[2-chloro-4-[(1-methylcyclopentyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81295028
(E)-3-[2-chloro-4-(1H-pyrazol-4-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 81293765
(E)-3-[5-[(3-methoxy-2-methylpropyl)carbamoyl]-2-methylphenyl]prop-2-enoic acid
CID 81476228
N-(2-methoxypropyl)-3-sulfanylbenzamide
CID 107036660
(E)-3-[3-(2-methylpropylcarbamoyl)phenyl]prop-2-enoic acid
CID 94231050
(E)-3-[2-chloro-4-(thiolan-3-ylmethylcarbamoyl)phenyl]prop-2-enoic acid
CID 107298029
2,5-dichloro-N-(2-methoxypropyl)benzamide
CID 101005301
(E)-3-[2-chloro-4-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]phenyl]prop-2-enoic acid
CID 81294234
(E)-3-[2-methyl-5-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]phenyl]prop-2-enoic acid
CID 81475619
3-[(3-chloro-4-methylbenzoyl)amino]-2-methoxypropanoic acid
CID 114144324

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid (CID 102700386) is (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid is COC(C)CNC(=O)c1ccc(/C=C/C(=O)O)c(Cl)c1.
What is the InChIKey of (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid?
The InChIKey is LOECLLPGZQPXPW-AATRIKPKSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-9(20-2)8-16-14(19)11-4-3-10(12(15)7-11)5-6-13(17)18/h3-7,9H,8H2,1-2H3,(H,16,19)(H,17,18)/b6-5+.
What are the key properties of (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid?
(E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid has a molecular weight of 297.74 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-chloro-4-(2-methoxypropylcarbamoyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 102700386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).