(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid

C16H12O5 — CID 83950751

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12O5/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-8,17H,9H2,(H,18,19)/b13-7-
InChIKeyQRJWVYFNWPCYBV-QPEQYQDCSA-N
MW284.27 g/mol
LogP2.75
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid (PubChem CID 83950751) has the molecular formula C16H12O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
PubChem CID83950751
Molecular FormulaC16H12O5
Molecular Weight284.27 g/mol
Exact Mass284.07
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(O)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H12O5/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-8,17H,9H2,(H,18,19)/b13-7-
InChIKeyQRJWVYFNWPCYBV-QPEQYQDCSA-N
XLogP2.75
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-chlorophenyl)prop-2-enoic acid
CID 83955984
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950930
(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-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485
(2E,3E)-2,3-bis(1,3-benzodioxol-5-ylmethylidene)butanedioic acid
CID 11090237
actinium;(E)-2-(4-hydroxyphenyl)-3-(4-methylphenyl)prop-2-enoic acid
CID 59099672
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 83951037
(E)-3-(1,3-benzodioxol-5-yl)-4-[4-[3-(dimethylamino)propoxy]phenyl]but-3-en-2-one
CID 110177371
2-(1,3-benzodioxol-5-yl)-N-cyclopropyl-3-[4-[3-(hydroxyamino)-3-oxoprop-1-enyl]phenyl]prop-2-enamide
CID 74439489
(Z)-2-(4-hydroxyphenyl)-3-naphthalen-2-ylprop-2-enoic acid
CID 67704998

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid (CID 83950751) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid is O=C(O)/C(=C\c1ccc(O)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid?
The InChIKey is QRJWVYFNWPCYBV-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H12O5/c17-12-4-1-10(2-5-12)7-13(16(18)19)11-3-6-14-15(8-11)21-9-20-14/h1-8,17H,9H2,(H,18,19)/b13-7-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid has a molecular weight of 284.27 g/mol, XLogP of 2.75, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83950751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).