(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

C17H15ClO4 — CID 19421636

IUPAC(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-21-15-7-6-12(9-16(15)22-2)14(10-17(19)20)11-4-3-5-13(18)8-11/h3-10H,1-2H3,(H,19,20)/b14-10+
InChIKeyXVYGLXMDIAMDCG-GXDHUFHOSA-N
MW318.76 g/mol
LogP3.87
Rot. Bonds5

About (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid

(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 19421636) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID19421636
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Name(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/C(=O)O)c2cccc(Cl)c2)cc1OC
InChIInChI=1S/C17H15ClO4/c1-21-15-7-6-12(9-16(15)22-2)14(10-17(19)20)11-4-3-5-13(18)8-11/h3-10H,1-2H3,(H,19,20)/b14-10+
InChIKeyXVYGLXMDIAMDCG-GXDHUFHOSA-N
XLogP3.87
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.87
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

(Z)-3-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)prop-2-enoic acid
CID 19421560
(Z)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 19421512
(E)-3-(3,4-dimethoxyphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 67731475
methyl (E)-3-(4-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 51050269
4,4-bis(3,4-dimethoxyphenyl)but-3-en-2-one
CID 10154443
3-amino-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 70025208
(E)-3-[4-(cyanomethyl)phenyl]-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 19861775
(3-chlorophenyl)-(4-hydroxy-3-methoxyphenyl)methanone
CID 21459023
1,2-dimethoxy-4-[(E)-1-phenylprop-1-enyl]benzene
CID 59021042
(Z)-3-amino-3-(3-chlorophenyl)prop-2-enoic acid
CID 69004283
1-(3-chlorophenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413925
N-[1-(3-chlorophenyl)propylideneamino]-3,4-dimethoxybenzamide
CID 4168885

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 19421636) is (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C(=C/C(=O)O)c2cccc(Cl)c2)cc1OC.
What is the InChIKey of (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is XVYGLXMDIAMDCG-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-15-7-6-12(9-16(15)22-2)14(10-17(19)20)11-4-3-5-13(18)8-11/h3-10H,1-2H3,(H,19,20)/b14-10+.
What are the key properties of (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 318.76 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-chlorophenyl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 19421636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).