(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid

C11H9ClO4 — CID 18424533

IUPAC(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C11H9ClO4/c1-16-11(15)9-4-3-8(12)6-7(9)2-5-10(13)14/h2-6H,1H3,(H,13,14)/b5-2+
InChIKeyVCWLSCVGNBVTCE-GORDUTHDSA-N
MW240.64 g/mol
LogP2.22
Rot. Bonds3

About (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid

(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid (PubChem CID 18424533) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
PubChem CID18424533
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Name(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid
SMILESCOC(=O)c1ccc(Cl)cc1/C=C/C(=O)O
InChIInChI=1S/C11H9ClO4/c1-16-11(15)9-4-3-8(12)6-7(9)2-5-10(13)14/h2-6H,1H3,(H,13,14)/b5-2+
InChIKeyVCWLSCVGNBVTCE-GORDUTHDSA-N
XLogP2.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(2,5-dichlorophenyl)prop-2-enoic acid
CID 7014934
(E)-3-(5-chloro-2-fluorophenyl)prop-2-enoic acid
CID 22292347
4-chloro-2-methoxycarbonylbenzoic acid
CID 58541939
methyl 5-chloro-2-[(E)-3-phenylprop-2-enoyl]benzoate
CID 146010493
3-(3-amino-4-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460854
4-chloro-2-methoxycarbonylbenzoic acid;methyl 5-chloro-2-formylbenzoate
CID 162051052
(E)-3-[5-chloro-2-[ethyl(methyl)amino]phenyl]prop-2-enoic acid
CID 114858104
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-[5-chloro-2-[ethyl-[2-(methylamino)-2-oxoethyl]amino]phenyl]prop-2-enoic acid
CID 114858301

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid (CID 18424533) is (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid is COC(=O)c1ccc(Cl)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid?
The InChIKey is VCWLSCVGNBVTCE-GORDUTHDSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-16-11(15)9-4-3-8(12)6-7(9)2-5-10(13)14/h2-6H,1H3,(H,13,14)/b5-2+.
What are the key properties of (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid?
(E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid has a molecular weight of 240.64 g/mol, XLogP of 2.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-2-methoxycarbonylphenyl)prop-2-enoic acid is sourced from PubChem (CID 18424533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).