[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate

C32H40N2O4 — CID 163979071

IUPAC[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1ccc(NC(C)(C)C)cc1NC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H40N2O4/c1-21-10-15-24(34-31(5,6)7)20-27(21)33-29(36)38-26-18-13-23(14-19-26)32(8,9)22-11-16-25(17-12-22)37-28(35)30(2,3)4/h10-20,34H,1-9H3,(H,33,36)
InChIKeySWTJWYDSYGKWDB-UHFFFAOYSA-N
MW516.68 g/mol
LogP8.09
Rot. Bonds6

About [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate

[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate (PubChem CID 163979071) has the molecular formula C32H40N2O4 and a molecular weight of 516.68 g/mol. Its IUPAC name is [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate
PubChem CID163979071
Molecular FormulaC32H40N2O4
Molecular Weight516.68 g/mol
Exact Mass516.30
IUPAC Name[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate
SMILESCc1ccc(NC(C)(C)C)cc1NC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1
InChIInChI=1S/C32H40N2O4/c1-21-10-15-24(34-31(5,6)7)20-27(21)33-29(36)38-26-18-13-23(14-19-26)32(8,9)22-11-16-25(17-12-22)37-28(35)30(2,3)4/h10-20,34H,1-9H3,(H,33,36)
InChIKeySWTJWYDSYGKWDB-UHFFFAOYSA-N
XLogP8.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.68
LogP ≤ 58.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(2,4,4-trimethylpentan-2-yl)phenyl] N-[2-methyl-5-[[4-(2,4,4-trimethylpentan-2-yl)phenoxy]carbonylamino]phenyl]carbamate
CID 67180291
[4-(propylamino)phenyl] 2,2-dimethylpropanoate
CID 82532439
phenyl N-[5-(fluorooxycarbonylamino)-2-methylphenyl]carbamate
CID 66804164
[4-[2-(4-propan-2-yloxyphenyl)propan-2-yl]phenyl] 2,2-dimethylpropanoate
CID 118043540
2,2-dimethyl-N-[2-methyl-5-(trifluoromethyl)phenyl]propanamide
CID 66475481
N-[5-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 46761066
1-[3-(tert-butylamino)-4-methylphenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 146622176
[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)phenyl] 2,2-dimethylpropanoate
CID 126558090
(4-amino-3-methylphenyl) 2,2-dimethylpropanoate
CID 19810868
4-methyl-5-(phenoxycarbonylamino)phthalic acid
CID 67543732
5-(tert-butylamino)-N-(2,5-dimethylphenyl)pyridine-2-carboxamide
CID 109195188
[4-(4-methylphenyl)phenyl] 2,2-dimethylpropanoate
CID 19166233

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate (CID 163979071) is [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate is Cc1ccc(NC(C)(C)C)cc1NC(=O)Oc1ccc(C(C)(C)c2ccc(OC(=O)C(C)(C)C)cc2)cc1.
What is the InChIKey of [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is SWTJWYDSYGKWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N2O4/c1-21-10-15-24(34-31(5,6)7)20-27(21)33-29(36)38-26-18-13-23(14-19-26)32(8,9)22-11-16-25(17-12-22)37-28(35)30(2,3)4/h10-20,34H,1-9H3,(H,33,36).
What are the key properties of [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate?
[4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 516.68 g/mol, XLogP of 8.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[[5-(tert-butylamino)-2-methylphenyl]carbamoyloxy]phenyl]propan-2-yl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 163979071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).