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

C18H16O6 — CID 83955527

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H16O6/c1-21-14-5-3-11(8-16(14)22-2)7-13(18(19)20)12-4-6-15-17(9-12)24-10-23-15/h3-9H,10H2,1-2H3,(H,19,20)/b13-7-
InChIKeyMQQMENQBJZVKDE-QPEQYQDCSA-N
MW328.32 g/mol
LogP3.06
Rot. Bonds5

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

(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (PubChem CID 83955527) has the molecular formula C18H16O6 and a molecular weight of 328.32 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
PubChem CID83955527
Molecular FormulaC18H16O6
Molecular Weight328.32 g/mol
Exact Mass328.09
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid
SMILESCOc1ccc(/C=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1OC
InChIInChI=1S/C18H16O6/c1-21-14-5-3-11(8-16(14)22-2)7-13(18(19)20)12-4-6-15-17(9-12)24-10-23-15/h3-9H,10H2,1-2H3,(H,19,20)/b13-7-
InChIKeyMQQMENQBJZVKDE-QPEQYQDCSA-N
XLogP3.06
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.32
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(Z)-2-(1,3-benzodioxole-5-carbonyl)-3-(3,4-dimethoxyphenyl)prop-2-enenitrile
CID 47046491
(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-(3-chlorophenyl)prop-2-enoic acid
CID 83955984
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-3-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 1265001
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-chloro-3-nitrophenyl)prop-2-enoic acid
CID 112721130
N-(3,4-dimethoxyphenyl)-1,3-benzodioxole-5-carboxamide
CID 16619123
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
1-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyanilino)prop-2-en-1-one
CID 740367
(E)-1-(1,3-benzodioxol-5-yl)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 8858391
(E)-3-(1,3-benzodioxol-5-yl)-2-(3,4-dimethoxyphenyl)-N-(6-methoxy-1,3-benzothiazol-2-yl)prop-2-enamide
CID 155814541

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid (CID 83955527) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is COc1ccc(/C=C(\C(=O)O)c2ccc3c(c2)OCO3)cc1OC.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
The InChIKey is MQQMENQBJZVKDE-QPEQYQDCSA-N. The full InChI is InChI=1S/C18H16O6/c1-21-14-5-3-11(8-16(14)22-2)7-13(18(19)20)12-4-6-15-17(9-12)24-10-23-15/h3-9H,10H2,1-2H3,(H,19,20)/b13-7-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid has a molecular weight of 328.32 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(3,4-dimethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 83955527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).