(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial

C18H12Cl2O2 — CID 11370939

IUPAC(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial
SMILESO=CC(=C\c1cccc(Cl)c1)/C(C=O)=C/c1cccc(Cl)c1
InChIInChI=1S/C18H12Cl2O2/c19-17-5-1-3-13(9-17)7-15(11-21)16(12-22)8-14-4-2-6-18(20)10-14/h1-12H/b15-7+,16-8+
InChIKeyASHQQRRSSLFGES-BGPOSVGRSA-N
MW331.20 g/mol
LogP4.86
Rot. Bonds5

About (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial

(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial (PubChem CID 11370939) has the molecular formula C18H12Cl2O2 and a molecular weight of 331.20 g/mol. Its IUPAC name is (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial.

Molecular Properties

Compound Name(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial
PubChem CID11370939
Molecular FormulaC18H12Cl2O2
Molecular Weight331.20 g/mol
Exact Mass330.02
IUPAC Name(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial
SMILESO=CC(=C\c1cccc(Cl)c1)/C(C=O)=C/c1cccc(Cl)c1
InChIInChI=1S/C18H12Cl2O2/c19-17-5-1-3-13(9-17)7-15(11-21)16(12-22)8-14-4-2-6-18(20)10-14/h1-12H/b15-7+,16-8+
InChIKeyASHQQRRSSLFGES-BGPOSVGRSA-N
XLogP4.86
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial?
The IUPAC name of (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial (CID 11370939) is (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial.
What is the SMILES notation for (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial?
The canonical SMILES for (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial is O=CC(=C\c1cccc(Cl)c1)/C(C=O)=C/c1cccc(Cl)c1.
What is the InChIKey of (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial?
The InChIKey is ASHQQRRSSLFGES-BGPOSVGRSA-N. The full InChI is InChI=1S/C18H12Cl2O2/c19-17-5-1-3-13(9-17)7-15(11-21)16(12-22)8-14-4-2-6-18(20)10-14/h1-12H/b15-7+,16-8+.
What are the key properties of (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial?
(2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial has a molecular weight of 331.20 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,3Z)-2,3-bis[(3-chlorophenyl)methylidene]butanedial is sourced from PubChem (CID 11370939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).