bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate

C30H32N2O8 — CID 168866198

IUPACbis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C30H32N2O8/c1-29(2,3)39-27(35)31-21-11-15-23(16-12-21)37-25(33)19-7-9-20(10-8-19)26(34)38-24-17-13-22(14-18-24)32-28(36)40-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)
InChIKeyMRHFLOFEYATKLG-UHFFFAOYSA-N
MW548.59 g/mol
LogP6.82
Rot. Bonds6

About bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate

bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate (PubChem CID 168866198) has the molecular formula C30H32N2O8 and a molecular weight of 548.59 g/mol. Its IUPAC name is bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namebis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
PubChem CID168866198
Molecular FormulaC30H32N2O8
Molecular Weight548.59 g/mol
Exact Mass548.22
IUPAC Namebis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C30H32N2O8/c1-29(2,3)39-27(35)31-21-11-15-23(16-12-21)37-25(33)19-7-9-20(10-8-19)26(34)38-24-17-13-22(14-18-24)32-28(36)40-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36)
InChIKeyMRHFLOFEYATKLG-UHFFFAOYSA-N
XLogP6.82
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.59
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] N,N-dimethylcarbamate
CID 135073898
phenyl 4-(methoxycarbonylamino)benzoate
CID 17123939
[4-[1-[4-(2,2-dimethylpropanoyloxy)phenyl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 140787869
(2,4,6-triiodophenyl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 146365900
(2,5-dihydroxypyrrol-1-yl) 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 91176429
tert-butyl N-[4-[[4-[4-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoyl]amino]benzoyl]phenyl]carbamoyl]phenyl]carbamate
CID 67687065
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
tert-butyl N-[4-[amino(methyl)carbamoyl]phenyl]carbamate
CID 22419684
tert-butyl N-[4-(bromomethoxy)phenyl]carbamate
CID 142798016
tert-butyl N-[4-(2-chloroacetyl)phenyl]carbamate
CID 74788467
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
tert-butyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamoylamino]benzoate
CID 25179118

Frequently Asked Questions

What is the IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate?
The IUPAC name of bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate (CID 168866198) is bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate.
What is the SMILES notation for bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate?
The canonical SMILES for bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate is CC(C)(C)OC(=O)Nc1ccc(OC(=O)c2ccc(C(=O)Oc3ccc(NC(=O)OC(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate?
The InChIKey is MRHFLOFEYATKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N2O8/c1-29(2,3)39-27(35)31-21-11-15-23(16-12-21)37-25(33)19-7-9-20(10-8-19)26(34)38-24-17-13-22(14-18-24)32-28(36)40-30(4,5)6/h7-18H,1-6H3,(H,31,35)(H,32,36).
What are the key properties of bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate?
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate has a molecular weight of 548.59 g/mol, XLogP of 6.82, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 168866198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).