[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate

C36H43NO6 — CID 140787869

IUPAC[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=C(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H43NO6/c1-23(24-11-17-27(18-12-24)37-33(40)43-36(8,9)10)30(25-13-19-28(20-14-25)41-31(38)34(2,3)4)26-15-21-29(22-16-26)42-32(39)35(5,6)7/h11-22H,1-10H3,(H,37,40)
InChIKeyAISIIISFLFMYFC-UHFFFAOYSA-N
MW585.74 g/mol
LogP8.92
Rot. Bonds6

About [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate

[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate (PubChem CID 140787869) has the molecular formula C36H43NO6 and a molecular weight of 585.74 g/mol. Its IUPAC name is [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
PubChem CID140787869
Molecular FormulaC36H43NO6
Molecular Weight585.74 g/mol
Exact Mass585.31
IUPAC Name[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
SMILESCC(=C(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(NC(=O)OC(C)(C)C)cc1
InChIInChI=1S/C36H43NO6/c1-23(24-11-17-27(18-12-24)37-33(40)43-36(8,9)10)30(25-13-19-28(20-14-25)41-31(38)34(2,3)4)26-15-21-29(22-16-26)42-32(39)35(5,6)7/h11-22H,1-10H3,(H,37,40)
InChIKeyAISIIISFLFMYFC-UHFFFAOYSA-N
XLogP8.92
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.74
LogP ≤ 58.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate 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-[1,1-bis(4-hydroxyphenyl)prop-1-en-2-yl]phenyl] 2,2-dimethylpropanoate
CID 129137278
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl N-[4-(4-acetylphenyl)sulfanylphenyl]carbamate
CID 134492131
tert-butyl N-[4-[2-[(4-hydroxybenzoyl)amino]ethylcarbamoyl]phenyl]carbamate
CID 55736690
tert-butyl N-[4-[4-(2-methyl-1-pyridin-4-ylprop-1-enyl)phenyl]phenyl]carbamate
CID 46854610
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-4-oxobutanoic acid
CID 59558859
tert-butyl N-[4-(4-hydroxyphenyl)phenyl]carbamate
CID 53218743
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate (CID 140787869) is [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate is CC(=C(c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(OC(=O)C(C)(C)C)cc1)c1ccc(NC(=O)OC(C)(C)C)cc1.
What is the InChIKey of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate?
The InChIKey is AISIIISFLFMYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43NO6/c1-23(24-11-17-27(18-12-24)37-33(40)43-36(8,9)10)30(25-13-19-28(20-14-25)41-31(38)34(2,3)4)26-15-21-29(22-16-26)42-32(39)35(5,6)7/h11-22H,1-10H3,(H,37,40).
What are the key properties of [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate?
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate has a molecular weight of 585.74 g/mol, XLogP of 8.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 140787869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).