4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile

C26H19ClN2O — CID 155067678

IUPAC4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)cc1
InChIInChI=1S/C26H19ClN2O/c27-23-14-24(22-12-6-18(16-28)7-13-22)26(29)25(15-23)30-17-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-15H,17,29H2
InChIKeyUMNAOQMAKZSBSM-UHFFFAOYSA-N
MW410.90 g/mol
LogP6.71
Rot. Bonds5

About 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile

4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile (PubChem CID 155067678) has the molecular formula C26H19ClN2O and a molecular weight of 410.90 g/mol. Its IUPAC name is 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
PubChem CID155067678
Molecular FormulaC26H19ClN2O
Molecular Weight410.90 g/mol
Exact Mass410.12
IUPAC Name4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)cc1
InChIInChI=1S/C26H19ClN2O/c27-23-14-24(22-12-6-18(16-28)7-13-22)26(29)25(15-23)30-17-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-15H,17,29H2
InChIKeyUMNAOQMAKZSBSM-UHFFFAOYSA-N
XLogP6.71
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.90
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

CID 62306365
CID 62306365
CID 113444871
CID 113444871
CID 116688557
CID 116688557
CID 54046165
CID 54046165
CID 54434705
CID 54434705
CID 70107921
CID 70107921
CID 91072993
CID 91072993
CID 155067666
CID 155067666
CID 155067672
CID 155067672
CID 155067674
CID 155067674
CID 155067677
CID 155067677
CID 155067681
CID 155067681

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The IUPAC name of 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile (CID 155067678) is 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile.
What is the SMILES notation for 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The canonical SMILES for 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile is N#Cc1ccc(-c2cc(Cl)cc(OCc3ccc(-c4ccccc4)cc3)c2N)cc1.
What is the InChIKey of 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
The InChIKey is UMNAOQMAKZSBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN2O/c27-23-14-24(22-12-6-18(16-28)7-13-22)26(29)25(15-23)30-17-19-8-10-21(11-9-19)20-4-2-1-3-5-20/h1-15H,17,29H2.
What are the key properties of 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile?
4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile has a molecular weight of 410.90 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-5-chloro-3-[(4-phenylphenyl)methoxy]phenyl]benzonitrile is sourced from PubChem (CID 155067678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).