4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile

C38H25ClN2O — CID 155067664

IUPAC4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(Cl)cc4)O5)cc3)cc2)cc1
InChIInChI=1S/C38H25ClN2O/c39-34-20-18-32(19-21-34)38-41-37-35(31-4-2-1-3-5-31)22-33(23-36(37)42-38)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-8-6-25(24-40)7-9-26/h1-23,38,41H
InChIKeyYGHDOTFKAMEXAN-UHFFFAOYSA-N
MW561.08 g/mol
LogP10.38
Rot. Bonds5

About 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile

4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile (PubChem CID 155067664) has the molecular formula C38H25ClN2O and a molecular weight of 561.08 g/mol. Its IUPAC name is 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile
PubChem CID155067664
Molecular FormulaC38H25ClN2O
Molecular Weight561.08 g/mol
Exact Mass560.17
IUPAC Name4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2ccc(-c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(Cl)cc4)O5)cc3)cc2)cc1
InChIInChI=1S/C38H25ClN2O/c39-34-20-18-32(19-21-34)38-41-37-35(31-4-2-1-3-5-31)22-33(23-36(37)42-38)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-8-6-25(24-40)7-9-26/h1-23,38,41H
InChIKeyYGHDOTFKAMEXAN-UHFFFAOYSA-N
XLogP10.38
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.08
LogP ≤ 510.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile (CID 155067664) is 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile is N#Cc1ccc(-c2ccc(-c3ccc(-c4cc5c(c(-c6ccccc6)c4)NC(c4ccc(Cl)cc4)O5)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile?
The InChIKey is YGHDOTFKAMEXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25ClN2O/c39-34-20-18-32(19-21-34)38-41-37-35(31-4-2-1-3-5-31)22-33(23-36(37)42-38)30-16-14-29(15-17-30)28-12-10-27(11-13-28)26-8-6-25(24-40)7-9-26/h1-23,38,41H.
What are the key properties of 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile?
4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile has a molecular weight of 561.08 g/mol, XLogP of 10.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[2-(4-chlorophenyl)-4-phenyl-2,3-dihydro-1,3-benzoxazol-6-yl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 155067664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).