[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate

C35H28N2O4 — CID 155779448

IUPAC[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H28N2O4/c1-26(38)41-36-24-27-14-22-34(23-15-27)40-25-28-12-16-29(17-13-28)35(39)30-18-20-33(21-19-30)37(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-24H,25H2,1H3/b36-24+
InChIKeyVTQPKTHPDMWXHX-XBQJKBNESA-N
MW540.62 g/mol
LogP7.86
Rot. Bonds10

About [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate

[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate (PubChem CID 155779448) has the molecular formula C35H28N2O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate.

Molecular Properties

Compound Name[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate
PubChem CID155779448
Molecular FormulaC35H28N2O4
Molecular Weight540.62 g/mol
Exact Mass540.20
IUPAC Name[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate
SMILESCC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C35H28N2O4/c1-26(38)41-36-24-27-14-22-34(23-15-27)40-25-28-12-16-29(17-13-28)35(39)30-18-20-33(21-19-30)37(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-24H,25H2,1H3/b36-24+
InChIKeyVTQPKTHPDMWXHX-XBQJKBNESA-N
XLogP7.86
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate with MolForge

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Related Compounds

[(E)-[4-[[4-(4-phenylsulfanylbenzoyl)phenyl]methoxy]phenyl]methylideneamino] acetate
CID 89111486
[4-(phenoxymethyl)phenyl]-phenylmethanone
CID 1262878
[(E)-[4-(diethylamino)phenyl]methylideneamino] acetate
CID 87078724
methyl 4-[[4-[[benzyl(phenyl)hydrazinylidene]methyl]phenoxy]methyl]benzoate
CID 5053665
4-[(4-chlorophenyl)methoxy]-N-[(Z)-[4-(N-methylanilino)phenyl]methylideneamino]benzamide
CID 6307220
N-[[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 4932922
N-[(Z)-[4-(dimethylamino)phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 6234024
[(Z)-[4-[(3-methylquinoxalin-2-yl)methoxy]phenyl]methylideneamino] acetate
CID 27035907
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(4-phenylmethoxyphenyl)methylideneamino]benzamide
CID 792365
ethyl 4-(4-phenylmethoxybenzoyl)benzoate
CID 58095622

Frequently Asked Questions

What is the IUPAC name of [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate?
The IUPAC name of [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate (CID 155779448) is [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate.
What is the SMILES notation for [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate?
The canonical SMILES for [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate is CC(=O)O/N=C/c1ccc(OCc2ccc(C(=O)c3ccc(N(c4ccccc4)c4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate?
The InChIKey is VTQPKTHPDMWXHX-XBQJKBNESA-N. The full InChI is InChI=1S/C35H28N2O4/c1-26(38)41-36-24-27-14-22-34(23-15-27)40-25-28-12-16-29(17-13-28)35(39)30-18-20-33(21-19-30)37(31-8-4-2-5-9-31)32-10-6-3-7-11-32/h2-24H,25H2,1H3/b36-24+.
What are the key properties of [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate?
[(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate has a molecular weight of 540.62 g/mol, XLogP of 7.86, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[4-[[4-[4-(N-phenylanilino)benzoyl]phenyl]methoxy]phenyl]methylideneamino] acetate is sourced from PubChem (CID 155779448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).