(1-phenylhexylideneamino) 4-phenylbenzoate

C25H25NO2 — CID 3098243

IUPAC(1-phenylhexylideneamino) 4-phenylbenzoate
SMILESCCCCCC(=NOC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-2-3-6-15-24(22-13-9-5-10-14-22)26-28-25(27)23-18-16-21(17-19-23)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3
InChIKeyFIJWGKGIXZQKOK-UHFFFAOYSA-N
MW371.48 g/mol
LogP6.49
Rot. Bonds8

About (1-phenylhexylideneamino) 4-phenylbenzoate

(1-phenylhexylideneamino) 4-phenylbenzoate (PubChem CID 3098243) has the molecular formula C25H25NO2 and a molecular weight of 371.48 g/mol. Its IUPAC name is (1-phenylhexylideneamino) 4-phenylbenzoate.

Molecular Properties

Compound Name(1-phenylhexylideneamino) 4-phenylbenzoate
PubChem CID3098243
Molecular FormulaC25H25NO2
Molecular Weight371.48 g/mol
Exact Mass371.19
IUPAC Name(1-phenylhexylideneamino) 4-phenylbenzoate
SMILESCCCCCC(=NOC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1
InChIInChI=1S/C25H25NO2/c1-2-3-6-15-24(22-13-9-5-10-14-22)26-28-25(27)23-18-16-21(17-19-23)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3
InChIKeyFIJWGKGIXZQKOK-UHFFFAOYSA-N
XLogP6.49
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 ≤ 56.49
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'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-1-phenylhexylideneamino] 2,4-dichlorobenzoate
CID 171982927
[(E)-(1-oxo-1-phenyloctan-2-ylidene)amino] benzoate
CID 164704501
[[1-(4-benzoylphenyl)-1-oxoheptan-2-ylidene]amino] benzoate
CID 87071558
N-methoxy-1-phenylhexan-1-imine
CID 141496906
[(E)-1-(2-hydroxyphenyl)propylideneamino] 4-phenylbenzoate
CID 135619834
[[1-oxo-1-(4-thiophen-3-ylphenyl)octan-2-ylidene]amino] benzoate
CID 174717450
[(E)-[1-oxo-1-(4-phenylsulfanylphenyl)heptan-2-ylidene]amino] benzoate
CID 59248448
[(Z)-1-phenyldodecylideneamino] N-naphthalen-1-ylcarbamate
CID 6535809
1,1'-biphenyl;butyl benzoate
CID 67401065
[[1-oxo-1-(4-phenylsulfanylsulfonylphenyl)octan-2-ylidene]amino] benzoate
CID 175013412
(NE)-N-(1-phenyltetradecylidene)hydroxylamine
CID 6283340
(NE)-N-(1-phenyldodecylidene)hydroxylamine
CID 6013511

Frequently Asked Questions

What is the IUPAC name of (1-phenylhexylideneamino) 4-phenylbenzoate?
The IUPAC name of (1-phenylhexylideneamino) 4-phenylbenzoate (CID 3098243) is (1-phenylhexylideneamino) 4-phenylbenzoate.
What is the SMILES notation for (1-phenylhexylideneamino) 4-phenylbenzoate?
The canonical SMILES for (1-phenylhexylideneamino) 4-phenylbenzoate is CCCCCC(=NOC(=O)c1ccc(-c2ccccc2)cc1)c1ccccc1.
What is the InChIKey of (1-phenylhexylideneamino) 4-phenylbenzoate?
The InChIKey is FIJWGKGIXZQKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO2/c1-2-3-6-15-24(22-13-9-5-10-14-22)26-28-25(27)23-18-16-21(17-19-23)20-11-7-4-8-12-20/h4-5,7-14,16-19H,2-3,6,15H2,1H3.
What are the key properties of (1-phenylhexylideneamino) 4-phenylbenzoate?
(1-phenylhexylideneamino) 4-phenylbenzoate has a molecular weight of 371.48 g/mol, XLogP of 6.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylhexylideneamino) 4-phenylbenzoate is sourced from PubChem (CID 3098243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).