3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate

C35H37NO8 — CID 59072491

IUPAC3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)C(=O)OCC1CO1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)ON=C(C)c1ccccc1
InChIInChI=1S/C35H37NO8/c1-4-25(35(40)44-36-24(3)26-11-7-5-8-12-26)20-29(19-23(2)33(38)42-22-31-21-41-31)34(39)43-30-17-15-28(16-18-30)32(37)27-13-9-6-10-14-27/h5-18,23,25,29,31H,4,19-22H2,1-3H3
InChIKeyDWKKQRATMXTIDE-UHFFFAOYSA-N
MW599.68 g/mol
LogP5.79
Rot. Bonds15

About 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate

3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate (PubChem CID 59072491) has the molecular formula C35H37NO8 and a molecular weight of 599.68 g/mol. Its IUPAC name is 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate
PubChem CID59072491
Molecular FormulaC35H37NO8
Molecular Weight599.68 g/mol
Exact Mass599.25
IUPAC Name3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate
SMILESCCC(CC(CC(C)C(=O)OCC1CO1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)ON=C(C)c1ccccc1
InChIInChI=1S/C35H37NO8/c1-4-25(35(40)44-36-24(3)26-11-7-5-8-12-26)20-29(19-23(2)33(38)42-22-31-21-41-31)34(39)43-30-17-15-28(16-18-30)32(37)27-13-9-6-10-14-27/h5-18,23,25,29,31H,4,19-22H2,1-3H3
InChIKeyDWKKQRATMXTIDE-UHFFFAOYSA-N
XLogP5.79
TPSA120.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.68
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-methylphenyl)-1-propanone O-(4-isopropoxybenzoyl)oxime
CID 5412285
1-(4-methylphenyl)-1-propanone O-(4-propoxybenzoyl)oxime
CID 9587342
1-[4-[(3-Methyl-4,5-dihydroisoxazol-4-yl)methoxy]phenyl]ethanone; 1-[4-[(3-methyl-4,5-dihydroisoxazol-5-yl)methoxy]phenyl]ethanone
CID 16075540
[(E)-(2-methyl-4-oxo-5-propan-2-ylcyclohexa-2,5-dien-1-ylidene)amino] 4-butoxybenzoate
CID 6188295
1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 135132466
1-O-[4-[(2E)-2-benzoyloxyimino-3-ethylheptanoyl]phenyl] 6-O-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenyl] 2,2,3,3,4,4,5,5-octafluorohexanedioate;[(E)-[1-[4-[2-[2-[2-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]ethoxy]ethoxy]ethoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate;[(E)-[1-[4-[6-[4-[(2E)-2-benzoyloxyimino-3-ethyloctanoyl]phenoxy]-6-oxohexoxy]phenyl]-3-ethyl-1-oxoheptan-2-ylidene]amino] benzoate
CID 172957359
[1-(4-Methylphenyl)propylideneamino] 4-propoxybenzoate
CID 2933118
1-(3,4-dimethoxyphenyl)ethanone O-(4-isopropoxybenzoyl)oxime
CID 5503938
1-(4-isopropylphenyl)ethanone O-(4-isopropoxybenzoyl)oxime
CID 5872411
methyl 2-(4-acetylphenoxymethyl)phenylglyoxylate O-methyloxime
CID 54461346
4-(5-Cyano-4,5-dihydroisoxazol-3-yl)phenyl 4-octyloxybenzoate
CID 12121105
3-(2-Oxo-1,2-diphenylethylidenehydrazono)-5-(4-ethoxyphenyl)-3h-furan-2-one
CID 129752652

Frequently Asked Questions

What is the IUPAC name of 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate?
The IUPAC name of 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate (CID 59072491) is 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate is CCC(CC(CC(C)C(=O)OCC1CO1)C(=O)Oc1ccc(C(=O)c2ccccc2)cc1)C(=O)ON=C(C)c1ccccc1.
What is the InChIKey of 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate?
The InChIKey is DWKKQRATMXTIDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H37NO8/c1-4-25(35(40)44-36-24(3)26-11-7-5-8-12-26)20-29(19-23(2)33(38)42-22-31-21-41-31)34(39)43-30-17-15-28(16-18-30)32(37)27-13-9-6-10-14-27/h5-18,23,25,29,31H,4,19-22H2,1-3H3.
What are the key properties of 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate?
3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate has a molecular weight of 599.68 g/mol, XLogP of 5.79, 15 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(4-benzoylphenyl) 1-O-(oxiran-2-ylmethyl) 5-O-(1-phenylethylideneamino) 1-methylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59072491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).