pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate

C25H25NO2 — CID 71325634

IUPACpentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25NO2/c1-2-3-7-18-28-25(27)23-14-16-24(17-15-23)26-19-20-10-12-22(13-11-20)21-8-5-4-6-9-21/h4-6,8-17,19H,2-3,7,18H2,1H3/b26-19+
InChIKeyRWBBERNYQIMNJH-LGUFXXKBSA-N
MW371.48 g/mol
LogP6.45
Rot. Bonds8

About pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate

pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate (PubChem CID 71325634) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namepentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
PubChem CID71325634
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Namepentyl 4-[(4-phenylphenyl)methylideneamino]benzoate
SMILESCCCCCOC(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C25H25NO2/c1-2-3-7-18-28-25(27)23-14-16-24(17-15-23)26-19-20-10-12-22(13-11-20)21-8-5-4-6-9-21/h4-6,8-17,19H,2-3,7,18H2,1H3/b26-19+
InChIKeyRWBBERNYQIMNJH-LGUFXXKBSA-N
XLogP6.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.48
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

octyl 4-(benzylideneamino)benzoate
CID 21231557
bis[4-[(4-heptoxycarbonylphenyl)methylideneamino]phenyl] benzene-1,3-dicarboxylate
CID 101121443
3-[4-[(4-propoxyphenyl)methylideneamino]benzoyl]oxypropyl 4-[(4-propoxyphenyl)methylideneamino]benzoate
CID 102594777
decyl 4-[[4-[2-cyano-3-[4-[(4-decoxycarbonylphenyl)methylideneamino]benzoyl]oxyphenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387991
butyl 4-[[4-(4-methoxybenzoyl)oxyphenyl]methylideneamino]benzoate
CID 102267927
hexadecyl 4-(4-hexadecoxycarbonylphenyl)benzoate
CID 3498087
dodecyl 4-[[4-[3-[4-[(4-dodecoxycarbonylphenyl)methylideneamino]benzoyl]oxy-2-nitrophenoxy]carbonylphenyl]iminomethyl]benzoate
CID 101387999
2-(2-ethoxyethoxy)ethyl 4-[(4-octoxyphenyl)iminomethyl]benzoate
CID 101349511
propyl 4-[(4-bromophenyl)methylideneamino]benzoate
CID 2243695
1,1'-biphenyl;butyl benzoate
CID 67401065
propyl 4-[(4-phenylmethoxyphenyl)methylideneamino]benzoate
CID 4504442
ethyl 3-[4-(benzylideneamino)phenyl]benzoate
CID 135067809

Frequently Asked Questions

What is the IUPAC name of pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate?
The IUPAC name of pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate (CID 71325634) is pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate.
What is the SMILES notation for pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate?
The canonical SMILES for pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate is CCCCCOC(=O)c1ccc(/N=C/c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate?
The InChIKey is RWBBERNYQIMNJH-LGUFXXKBSA-N. The full InChI is InChI=1S/C25H25NO2/c1-2-3-7-18-28-25(27)23-14-16-24(17-15-23)26-19-20-10-12-22(13-11-20)21-8-5-4-6-9-21/h4-6,8-17,19H,2-3,7,18H2,1H3/b26-19+.
What are the key properties of pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate?
pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate has a molecular weight of 371.48 g/mol, XLogP of 6.45, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl 4-[(4-phenylphenyl)methylideneamino]benzoate is sourced from PubChem (CID 71325634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).