[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate

C24H31NO4 — CID 134520082

IUPAC[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2NC(=O)OCC)cc1
InChIInChI=1S/C24H31NO4/c1-7-9-17-10-12-18(13-11-17)22(26)29-21-16(3)14-19(24(4,5)6)15-20(21)25-23(27)28-8-2/h10-15H,7-9H2,1-6H3,(H,25,27)
InChIKeyGPIZHAYIMIAJTC-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.03
Rot. Bonds6

About [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate

[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate (PubChem CID 134520082) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate.

Molecular Properties

Compound Name[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate
PubChem CID134520082
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate
SMILESCCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2NC(=O)OCC)cc1
InChIInChI=1S/C24H31NO4/c1-7-9-17-10-12-18(13-11-17)22(26)29-21-16(3)14-19(24(4,5)6)15-20(21)25-23(27)28-8-2/h10-15H,7-9H2,1-6H3,(H,25,27)
InChIKeyGPIZHAYIMIAJTC-UHFFFAOYSA-N
XLogP6.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate 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

[4-tert-butyl-2-(4-ethoxy-3-methyl-4-oxobutan-2-yl)-6-methylphenyl] 4-propylbenzoate
CID 90015479
[4-tert-butyl-2-(1-ethoxy-4-methyl-1-oxopentan-2-yl)-6-methylphenyl] 4-ethylbenzoate
CID 140733837
O-ethyl 5-tert-butyl-3-methyl-2-(4-propylbenzoyl)benzenecarbothioate
CID 142771295
ethyl N-(5-ethyl-2-methylphenyl)carbamate
CID 110604053
(4-ethoxycarbonylphenyl) 4-(4-propylphenyl)benzoate
CID 59917202
[2-(2-ethoxy-2-oxoethyl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 140733854
methyl 3-(ethoxycarbonylamino)-4-methylbenzoate
CID 3309818
[3-(ethoxycarbonylamino)naphthalen-2-yl] benzoate
CID 134520010
(1-ethoxy-1-oxo-2-phenylpropan-2-yl) 4-propylbenzoate
CID 175353195
(4-tert-butylphenyl)-(4-propylphenyl)methanone
CID 24723303
[2-(1-ethoxy-3-methyl-1-oxobutan-2-yl)-4,6-dimethylphenyl] 4-butylbenzoate
CID 90015583
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate?
The IUPAC name of [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate (CID 134520082) is [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate.
What is the SMILES notation for [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate?
The canonical SMILES for [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate is CCCc1ccc(C(=O)Oc2c(C)cc(C(C)(C)C)cc2NC(=O)OCC)cc1.
What is the InChIKey of [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate?
The InChIKey is GPIZHAYIMIAJTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-7-9-17-10-12-18(13-11-17)22(26)29-21-16(3)14-19(24(4,5)6)15-20(21)25-23(27)28-8-2/h10-15H,7-9H2,1-6H3,(H,25,27).
What are the key properties of [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate?
[4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate has a molecular weight of 397.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-tert-butyl-2-(ethoxycarbonylamino)-6-methylphenyl] 4-propylbenzoate is sourced from PubChem (CID 134520082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).