(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid

C16H10Cl2O4 — CID 83955485

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10Cl2O4/c17-12-2-1-3-13(18)11(12)7-10(16(19)20)9-4-5-14-15(6-9)22-8-21-14/h1-7H,8H2,(H,19,20)/b10-7-
InChIKeyXZFNNOYFUYVLJF-YFHOEESVSA-N
MW337.16 g/mol
LogP4.35
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid (PubChem CID 83955485) has the molecular formula C16H10Cl2O4 and a molecular weight of 337.16 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
PubChem CID83955485
Molecular FormulaC16H10Cl2O4
Molecular Weight337.16 g/mol
Exact Mass336.00
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
SMILESO=C(O)/C(=C\c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C16H10Cl2O4/c17-12-2-1-3-13(18)11(12)7-10(16(19)20)9-4-5-14-15(6-9)22-8-21-14/h1-7H,8H2,(H,19,20)/b10-7-
InChIKeyXZFNNOYFUYVLJF-YFHOEESVSA-N
XLogP4.35
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.16
LogP ≤ 54.35
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)-2-(1,3-benzodioxol-5-yl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952460
(Z)-2-(1,3-benzodioxol-5-yl)-3-(4-hydroxyphenyl)prop-2-enoic acid
CID 83950751
(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-(3,4-dimethoxyphenyl)prop-2-enoic acid
CID 83955527
N-[(E)-(2-chloro-6-fluorophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907884
N'-(2,3-dichlorophenyl)sulfonyl-1,3-benzodioxole-5-carbohydrazide
CID 8523762
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
(Z)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-fluorophenyl)prop-2-enoic acid
CID 83951037
(Z)-3-(2-chloro-6-fluorophenyl)-2-(3-chloro-4-methylphenyl)prop-2-enoic acid
CID 83952947
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
2-(2,6-dichlorophenoxy)ethyl 1,3-benzodioxole-5-carboxylate
CID 8012704

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid (CID 83955485) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid is O=C(O)/C(=C\c1c(Cl)cccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid?
The InChIKey is XZFNNOYFUYVLJF-YFHOEESVSA-N. The full InChI is InChI=1S/C16H10Cl2O4/c17-12-2-1-3-13(18)11(12)7-10(16(19)20)9-4-5-14-15(6-9)22-8-21-14/h1-7H,8H2,(H,19,20)/b10-7-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid has a molecular weight of 337.16 g/mol, XLogP of 4.35, 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-(2,6-dichlorophenyl)prop-2-enoic acid is sourced from PubChem (CID 83955485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).