(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid

C24H16Cl2O5 — CID 10503929

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16Cl2O5/c25-18-8-6-16(11-19(18)26)23(27)17(10-14-4-2-1-3-5-14)22(24(28)29)15-7-9-20-21(12-15)31-13-30-20/h1-9,11-12H,10,13H2,(H,28,29)/b22-17-
InChIKeyVVQVSZREEKJZHF-XLNRJJMWSA-N
MW455.29 g/mol
LogP5.69
Rot. Bonds6

About (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid

(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (PubChem CID 10503929) has the molecular formula C24H16Cl2O5 and a molecular weight of 455.29 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
PubChem CID10503929
Molecular FormulaC24H16Cl2O5
Molecular Weight455.29 g/mol
Exact Mass454.04
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2
InChIInChI=1S/C24H16Cl2O5/c25-18-8-6-16(11-19(18)26)23(27)17(10-14-4-2-1-3-5-14)22(24(28)29)15-7-9-20-21(12-15)31-13-30-20/h1-9,11-12H,10,13H2,(H,28,29)/b22-17-
InChIKeyVVQVSZREEKJZHF-XLNRJJMWSA-N
XLogP5.69
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2,4-bis(1,3-benzodioxol-5-yl)-3-benzyl-4-oxobut-2-enoic acid
CID 10502742
(Z)-2-(2,1,3-benzothiadiazol-5-yl)-3-benzyl-4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobut-2-enoic acid
CID 10173856
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(4-cyanophenyl)methyl]-4-oxobut-2-enoic acid
CID 57153525
3-[(4-acetamidophenyl)methyl]-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxobut-2-enoic acid
CID 54143604
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-4-oxo-3-(thiophen-3-ylmethyl)but-2-enoic acid
CID 57020558
2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(4-propan-2-yloxyphenyl)methyl]but-2-enoic acid
CID 54556040
4-(1,3-benzodioxol-5-yl)-2-(2,1,3-benzothiadiazol-5-yl)-3-[(2-methoxyphenyl)methyl]-4-oxobut-2-enoic acid
CID 56995470
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
(Z)-2-(1,3-benzodioxol-5-yl)-4-(4-methoxyphenyl)-4-oxo-3-[(2,4,5-trimethoxyphenyl)methyl]but-2-enoic acid
CID 10696917
2-(1,3-benzodioxol-5-yl)-2-oxoacetyl chloride
CID 11052984
(3,4-dichlorophenyl)methyl 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841805
(Z)-2-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enoic acid
CID 83955485

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid (CID 10503929) is (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is O=C(O)/C(=C(/Cc1ccccc1)C(=O)c1ccc(Cl)c(Cl)c1)c1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
The InChIKey is VVQVSZREEKJZHF-XLNRJJMWSA-N. The full InChI is InChI=1S/C24H16Cl2O5/c25-18-8-6-16(11-19(18)26)23(27)17(10-14-4-2-1-3-5-14)22(24(28)29)15-7-9-20-21(12-15)31-13-30-20/h1-9,11-12H,10,13H2,(H,28,29)/b22-17-.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid?
(Z)-2-(1,3-benzodioxol-5-yl)-3-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid has a molecular weight of 455.29 g/mol, XLogP of 5.69, 6 rotatable bonds, 1 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-benzyl-4-(3,4-dichlorophenyl)-4-oxobut-2-enoic acid is sourced from PubChem (CID 10503929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).