[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate

C31H29NO4 — CID 100999769

IUPAC[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)c(CN(C)Cc2cc(C)ccc2OC(=O)c2ccccc2)c1
InChIInChI=1S/C31H29NO4/c1-22-14-16-28(35-30(33)24-10-6-4-7-11-24)26(18-22)20-32(3)21-27-19-23(2)15-17-29(27)36-31(34)25-12-8-5-9-13-25/h4-19H,20-21H2,1-3H3
InChIKeySJMRNCHJTYAOAD-UHFFFAOYSA-N
MW479.58 g/mol
LogP6.37
Rot. Bonds8

About [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate

[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate (PubChem CID 100999769) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate.

Molecular Properties

Compound Name[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
PubChem CID100999769
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate
SMILESCc1ccc(OC(=O)c2ccccc2)c(CN(C)Cc2cc(C)ccc2OC(=O)c2ccccc2)c1
InChIInChI=1S/C31H29NO4/c1-22-14-16-28(35-30(33)24-10-6-4-7-11-24)26(18-22)20-32(3)21-27-19-23(2)15-17-29(27)36-31(34)25-12-8-5-9-13-25/h4-19H,20-21H2,1-3H3
InChIKeySJMRNCHJTYAOAD-UHFFFAOYSA-N
XLogP6.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-butyl-4-methylphenyl) benzoate
CID 70578345
N'-[2-[(2-methoxy-5-methylphenyl)methyl-methylamino]acetyl]benzohydrazide
CID 8805511
4-[[(2,5-dimethylphenyl)methyl-methylamino]methyl]benzoic acid
CID 61481680
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
4-[[(2-hydroxy-5-methylphenyl)methyl-methylamino]methyl]benzoic acid
CID 65056262
(2,5-dimethylphenyl) 4-phenylbenzoate
CID 1234511
[4-methyl-2-(4-phenylmethoxybenzoyl)oxyphenyl] 4-phenylmethoxybenzoate
CID 58741237
bis(2-methoxy-4-methylphenyl) benzene-1,4-dicarboxylate
CID 121297333
N-[(2,5-dimethylphenyl)methyl]-N-methyl-1-phenylmethanamine
CID 10610052
(2-methoxy-5-methylphenyl)methyl-methylcarbamic acid
CID 115170937
methyl 4-[[2-[(2-methoxy-5-methylphenyl)methyl-methylamino]acetyl]amino]benzoate
CID 8805335
[2-(carbazol-9-ylamino)-4-methylphenyl] benzoate
CID 10069083

Frequently Asked Questions

What is the IUPAC name of [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate?
The IUPAC name of [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate (CID 100999769) is [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate.
What is the SMILES notation for [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate?
The canonical SMILES for [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate is Cc1ccc(OC(=O)c2ccccc2)c(CN(C)Cc2cc(C)ccc2OC(=O)c2ccccc2)c1.
What is the InChIKey of [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate?
The InChIKey is SJMRNCHJTYAOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29NO4/c1-22-14-16-28(35-30(33)24-10-6-4-7-11-24)26(18-22)20-32(3)21-27-19-23(2)15-17-29(27)36-31(34)25-12-8-5-9-13-25/h4-19H,20-21H2,1-3H3.
What are the key properties of [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate?
[2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate has a molecular weight of 479.58 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2-benzoyloxy-5-methylphenyl)methyl-methylamino]methyl]-4-methylphenyl] benzoate is sourced from PubChem (CID 100999769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).