4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile

C32H23ClN2O — CID 166895433

IUPAC4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(c2ccc(-c3cc(Cl)cc4c3NC(c3ccc(-c5ccccc5)cc3)O4)cc2)=CC1
InChIInChI=1S/C32H23ClN2O/c33-28-18-29(26-14-10-25(11-15-26)23-8-6-21(20-34)7-9-23)31-30(19-28)36-32(35-31)27-16-12-24(13-17-27)22-4-2-1-3-5-22/h1-6,8-19,21,32,35H,7H2
InChIKeyDFQCHLZVZJKZEI-UHFFFAOYSA-N
MW487.00 g/mol
LogP8.66
Rot. Bonds4

About 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile

4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile (PubChem CID 166895433) has the molecular formula C32H23ClN2O and a molecular weight of 487.00 g/mol. Its IUPAC name is 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile.

Molecular Properties

Compound Name4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile
PubChem CID166895433
Molecular FormulaC32H23ClN2O
Molecular Weight487.00 g/mol
Exact Mass486.15
IUPAC Name4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile
SMILESN#CC1C=CC(c2ccc(-c3cc(Cl)cc4c3NC(c3ccc(-c5ccccc5)cc3)O4)cc2)=CC1
InChIInChI=1S/C32H23ClN2O/c33-28-18-29(26-14-10-25(11-15-26)23-8-6-21(20-34)7-9-23)31-30(19-28)36-32(35-31)27-16-12-24(13-17-27)22-4-2-1-3-5-22/h1-6,8-19,21,32,35H,7H2
InChIKeyDFQCHLZVZJKZEI-UHFFFAOYSA-N
XLogP8.66
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.00
LogP ≤ 58.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile?
The IUPAC name of 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile (CID 166895433) is 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile.
What is the SMILES notation for 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile?
The canonical SMILES for 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile is N#CC1C=CC(c2ccc(-c3cc(Cl)cc4c3NC(c3ccc(-c5ccccc5)cc3)O4)cc2)=CC1.
What is the InChIKey of 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile?
The InChIKey is DFQCHLZVZJKZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H23ClN2O/c33-28-18-29(26-14-10-25(11-15-26)23-8-6-21(20-34)7-9-23)31-30(19-28)36-32(35-31)27-16-12-24(13-17-27)22-4-2-1-3-5-22/h1-6,8-19,21,32,35H,7H2.
What are the key properties of 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile?
4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile has a molecular weight of 487.00 g/mol, XLogP of 8.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-chloro-2-(4-phenylphenyl)-2,3-dihydro-1,3-benzoxazol-4-yl]phenyl]cyclohexa-2,4-diene-1-carbonitrile is sourced from PubChem (CID 166895433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).