4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile

C24H14ClNO3 — CID 73021504

IUPAC4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3OC(=O)C(c4ccc(Cl)cc4)C3=O)cc2)cc1
InChIInChI=1S/C24H14ClNO3/c25-20-11-9-19(10-12-20)22-23(27)21(29-24(22)28)13-15-1-5-17(6-2-15)18-7-3-16(14-26)4-8-18/h1-13,22H
InChIKeyBVNFREXJAQJACR-UHFFFAOYSA-N
MW399.83 g/mol
LogP5.13
Rot. Bonds3

About 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile

4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile (PubChem CID 73021504) has the molecular formula C24H14ClNO3 and a molecular weight of 399.83 g/mol. Its IUPAC name is 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile
PubChem CID73021504
Molecular FormulaC24H14ClNO3
Molecular Weight399.83 g/mol
Exact Mass399.07
IUPAC Name4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(C=C3OC(=O)C(c4ccc(Cl)cc4)C3=O)cc2)cc1
InChIInChI=1S/C24H14ClNO3/c25-20-11-9-19(10-12-20)22-23(27)21(29-24(22)28)13-15-1-5-17(6-2-15)18-7-3-16(14-26)4-8-18/h1-13,22H
InChIKeyBVNFREXJAQJACR-UHFFFAOYSA-N
XLogP5.13
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.83
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile (CID 73021504) is 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(C=C3OC(=O)C(c4ccc(Cl)cc4)C3=O)cc2)cc1.
What is the InChIKey of 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile?
The InChIKey is BVNFREXJAQJACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClNO3/c25-20-11-9-19(10-12-20)22-23(27)21(29-24(22)28)13-15-1-5-17(6-2-15)18-7-3-16(14-26)4-8-18/h1-13,22H.
What are the key properties of 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile?
4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile has a molecular weight of 399.83 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-(4-chlorophenyl)-3,5-dioxooxolan-2-ylidene]methyl]phenyl]benzonitrile is sourced from PubChem (CID 73021504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).