(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid

C16H11ClO4 — CID 83955984

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClO4/c17-12-3-1-2-10(6-12)7-13(16(18)19)11-4-5-14-15(8-11)21-9-20-14/h1-8H,9H2,(H,18,19)/b13-7-
InChIKeyAAAPAGPQOZYGGM-QPEQYQDCSA-N
MW302.71 g/mol
LogP3.69
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid (PubChem CID 83955984) has the molecular formula C16H11ClO4 and a molecular weight of 302.71 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
PubChem CID83955984
Molecular FormulaC16H11ClO4
Molecular Weight302.71 g/mol
Exact Mass302.03
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11ClO4/c17-12-3-1-2-10(6-12)7-13(16(18)19)11-4-5-14-15(8-11)21-9-20-14/h1-8H,9H2,(H,18,19)/b13-7-
InChIKeyAAAPAGPQOZYGGM-QPEQYQDCSA-N
XLogP3.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.71
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721130
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(E)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enenitrile
CID 126370869
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
N-[2-[2-[(3-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 4589331
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
(Z)-3-[5-(1,3-benzodioxol-5-yl)-1-naphthalen-2-ylpyrazol-3-yl]-2-(3-chlorophenyl)prop-2-enoic acid
CID 10255211
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 83951037
N-[3-(3-chlorophenyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 141145423

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid (CID 83955984) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1cccc(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid?
The InChIKey is AAAPAGPQOZYGGM-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11ClO4/c17-12-3-1-2-10(6-12)7-13(16(18)19)11-4-5-14-15(8-11)21-9-20-14/h1-8H,9H2,(H,18,19)/b13-7-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid has a molecular weight of 302.71 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83955984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).