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

C16H11FO4 — CID 83952460

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11FO4/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-
InChIKeyTWBDLYXKNMZTIB-QPEQYQDCSA-N
MW286.26 g/mol
LogP3.18
Rot. Bonds3

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

(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid (PubChem CID 83952460) has the molecular formula C16H11FO4 and a molecular weight of 286.26 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
PubChem CID83952460
Molecular FormulaC16H11FO4
Molecular Weight286.26 g/mol
Exact Mass286.06
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1cccc(F)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H11FO4/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-
InChIKeyTWBDLYXKNMZTIB-QPEQYQDCSA-N
XLogP3.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 53.18
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-chlorophenyl)prop-2-enoic acid
CID 83955984
(Z)-3-(3-fluorophenyl)-2-(4-fluorophenyl)prop-2-enoic acid
CID 83952444
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(Z)-3-(3-fluorophenyl)-2-(4-hydroxyphenyl)prop-2-enoic acid
CID 83952465
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485
(Z)-2-(3,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952414
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(Z)-2-(4-ethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952457
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721130
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 83951037
(Z)-2-(3-chloro-4-methoxyphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952468
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid (CID 83952460) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1cccc(F)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid?
The InChIKey is TWBDLYXKNMZTIB-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H11FO4/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-fluorophenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid has a molecular weight of 286.26 g/mol, XLogP of 3.18, 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-fluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83952460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).