3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile

C20H14ClNO — CID 172993814

IUPAC3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C20H14ClNO/c21-19-10-16(13-22)9-18(11-19)17-7-4-8-20(12-17)23-14-15-5-2-1-3-6-15/h1-12H,14H2
InChIKeyXNLOHMBKLHKTQN-UHFFFAOYSA-N
MW319.79 g/mol
LogP5.46
Rot. Bonds4

About 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile

3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile (PubChem CID 172993814) has the molecular formula C20H14ClNO and a molecular weight of 319.79 g/mol. Its IUPAC name is 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
PubChem CID172993814
Molecular FormulaC20H14ClNO
Molecular Weight319.79 g/mol
Exact Mass319.08
IUPAC Name3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile
SMILESN#Cc1cc(Cl)cc(-c2cccc(OCc3ccccc3)c2)c1
InChIInChI=1S/C20H14ClNO/c21-19-10-16(13-22)9-18(11-19)17-7-4-8-20(12-17)23-14-15-5-2-1-3-6-15/h1-12H,14H2
InChIKeyXNLOHMBKLHKTQN-UHFFFAOYSA-N
XLogP5.46
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.79
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[3-chloro-5-(4-phenylmethoxyphenyl)phenyl]acetonitrile
CID 175670062
1-ethynyl-3-methyl-5-(3-phenylmethoxyphenyl)benzene
CID 167311917
2-(difluoromethoxy)-4-(3-phenylmethoxyphenyl)benzonitrile
CID 175686570
3-(3-aminophenyl)-5-chlorobenzonitrile
CID 172993816
ethane;4-[[3-(phenoxymethyl)phenyl]methoxy]benzonitrile
CID 91060810
2-amino-5,6-dimethyl-4-(3-phenylmethoxyphenyl)pyridine-3-carbonitrile
CID 4633633
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
2-amino-4-(3-phenylmethoxyphenyl)-5,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4635643
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199
2,4-dichloro-1-[4-(3-phenylmethoxyphenyl)phenoxy]benzene
CID 91251080
3-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
CID 163739230
1-(chloromethyl)-3-phenylmethoxybenzene
CID 13173490

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile?
The IUPAC name of 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile (CID 172993814) is 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile.
What is the SMILES notation for 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile?
The canonical SMILES for 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile is N#Cc1cc(Cl)cc(-c2cccc(OCc3ccccc3)c2)c1.
What is the InChIKey of 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile?
The InChIKey is XNLOHMBKLHKTQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO/c21-19-10-16(13-22)9-18(11-19)17-7-4-8-20(12-17)23-14-15-5-2-1-3-6-15/h1-12H,14H2.
What are the key properties of 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile?
3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile has a molecular weight of 319.79 g/mol, XLogP of 5.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-phenylmethoxyphenyl)benzonitrile is sourced from PubChem (CID 172993814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).