[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate

C37H40N2O4 — CID 139323289

IUPAC[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(N)c5)cc4)CC(C)CC(C)(C)C3)cc2)ccc1N
InChIInChI=1S/C37H40N2O4/c1-23-20-36(4,5)22-37(21-23,28-9-13-30(14-10-28)42-34(40)26-8-17-32(38)25(3)18-26)29-11-15-31(16-12-29)43-35(41)27-7-6-24(2)33(39)19-27/h6-19,23H,20-22,38-39H2,1-5H3
InChIKeyOBFSFGAGDXXWLR-UHFFFAOYSA-N
MW576.74 g/mol
LogP8.04
Rot. Bonds6

About [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate

[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate (PubChem CID 139323289) has the molecular formula C37H40N2O4 and a molecular weight of 576.74 g/mol. Its IUPAC name is [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate.

Molecular Properties

Compound Name[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate
PubChem CID139323289
Molecular FormulaC37H40N2O4
Molecular Weight576.74 g/mol
Exact Mass576.30
IUPAC Name[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate
SMILESCc1cc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(N)c5)cc4)CC(C)CC(C)(C)C3)cc2)ccc1N
InChIInChI=1S/C37H40N2O4/c1-23-20-36(4,5)22-37(21-23,28-9-13-30(14-10-28)42-34(40)26-8-17-32(38)25(3)18-26)29-11-15-31(16-12-29)43-35(41)27-7-6-24(2)33(39)19-27/h6-19,23H,20-22,38-39H2,1-5H3
InChIKeyOBFSFGAGDXXWLR-UHFFFAOYSA-N
XLogP8.04
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.74
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate with MolForge

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Related Compounds

2-O-[4-[1-[4-[4-(4-acetylphenyl)benzoyl]oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 6-O-[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] naphthalene-2,6-dicarboxylate
CID 134554344
4-[1-(4-carbonochloridoylphenyl)-3,3,5-trimethylcyclohexyl]benzoyl chloride
CID 14833076
[4-[3,3,5-trimethyl-1-[4-[(2-methylpropan-2-yl)oxy]phenyl]cyclohexyl]phenyl] 2,2-dimethylpropanoate
CID 144930959
[4-[1-[4-(3-bromo-4-methylbenzoyl)oxyphenyl]cyclohexyl]phenyl] 3-bromo-4-methylbenzoate
CID 4668340
1-O-methyl 2-O-[4-[3,3,6-trimethyl-1-(4-methylphenyl)cycloheptyl]phenyl] benzene-1,2-dicarboxylate
CID 118284198
methanamine;methyl 3-amino-4-methylbenzoate
CID 164531340
ethane;methyl 3-amino-4-methylbenzoate
CID 142981906
(4-methylcyclohexyl) 4-amino-3-methylbenzoate
CID 61277831
[3-[4-(3-methoxyphenoxy)benzoyl]phenyl]-(4-methylphenyl)methanone;(4-methoxyphenyl)-[4-[4-[3-(4-methylbenzoyl)benzoyl]phenoxy]phenyl]methanone;[4-[1-(4-methoxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] 4-methoxybenzenesulfinate
CID 159062643
2-acetyloxyethyl acetate;[4-[1-(4-acetyloxyphenyl)cyclohexyl]phenyl] acetate;[4-[1-(4-acetyloxyphenyl)-3,3,5-trimethylcyclohexyl]phenyl] acetate;methoxymethane;1,1,1-trifluoro-2,2-dimethylpropane
CID 159274695
phenyl 3,4-diaminobenzoate
CID 22184045
methane;(3,3,5-trimethyl-1-phenylcyclohexyl)benzene
CID 173358944

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate?
The IUPAC name of [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate (CID 139323289) is [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate.
What is the SMILES notation for [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate?
The canonical SMILES for [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate is Cc1cc(C(=O)Oc2ccc(C3(c4ccc(OC(=O)c5ccc(C)c(N)c5)cc4)CC(C)CC(C)(C)C3)cc2)ccc1N.
What is the InChIKey of [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate?
The InChIKey is OBFSFGAGDXXWLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40N2O4/c1-23-20-36(4,5)22-37(21-23,28-9-13-30(14-10-28)42-34(40)26-8-17-32(38)25(3)18-26)29-11-15-31(16-12-29)43-35(41)27-7-6-24(2)33(39)19-27/h6-19,23H,20-22,38-39H2,1-5H3.
What are the key properties of [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate?
[4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate has a molecular weight of 576.74 g/mol, XLogP of 8.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(4-amino-3-methylbenzoyl)oxyphenyl]-3,3,5-trimethylcyclohexyl]phenyl] 3-amino-4-methylbenzoate is sourced from PubChem (CID 139323289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).