dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate

C27H32N2O6 — CID 12060405

IUPACdimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H32N2O6/c1-17(2)28(18(3)4)29-24(22(26(31)33-5)23(25(29)30)27(32)34-6)20-12-14-21(15-13-20)35-16-19-10-8-7-9-11-19/h7-15,17-18,24H,16H2,1-6H3
InChIKeyXOBGEKWGWNXYFR-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.83
Rot. Bonds9

About dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate

dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate (PubChem CID 12060405) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate
PubChem CID12060405
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Namedimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)N(N(C(C)C)C(C)C)C1=O
InChIInChI=1S/C27H32N2O6/c1-17(2)28(18(3)4)29-24(22(26(31)33-5)23(25(29)30)27(32)34-6)20-12-14-21(15-13-20)35-16-19-10-8-7-9-11-19/h7-15,17-18,24H,16H2,1-6H3
InChIKeyXOBGEKWGWNXYFR-UHFFFAOYSA-N
XLogP3.83
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-(benzoylamino)-3-(4-methoxyphenyl)propanoate
CID 3541431
3-[(Phenylacetyl)amino]-3-(4-propoxyphenyl)propanoic acid
CID 4178029
3-(4-Ethoxyphenyl)-3-(2-phenylbutanoylamino)propanoic acid
CID 5038463
3-[(Cyclohexylcarbonyl)amino]-3-(4-isopropoxyphenyl)propanoic acid
CID 3238267
Ethyl 4-[4-(benzyloxy)phenyl]-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3124336
2-Oxo-2H-chromene-3-carboxylic acid cyclopentyl-(4-methoxy-benzyl)-amide
CID 1157314
3-(1-acetyl-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl)-2H-chromen-2-one
CID 11717499
N-[(4-methoxyphenyl)methyl]-3-methyl-2-oxo-1-oxaspiro[4.5]dec-3-ene-4-carboxamide
CID 16034084
Ethyl 3-(4-methoxyphenyl)-3-[(4-methylbenzoyl)amino]propanoate
CID 4533503
ethyl 3-{[(6-methoxy-2-oxo-2H-chromen-3-yl)carbonyl]amino}-3-(4-methoxyphenyl)propanoate
CID 3926794
3-[(Cyclohexylcarbonyl)amino]-3-[4-(cyclopentyloxy)phenyl]propanoic acid
CID 4917148
Benzyl 4-(4-ethoxyphenyl)-6-methyl-2-oxo-1,2,3,4-tetrahydropyrimidine-5-carboxylate
CID 3090691

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate (CID 12060405) is dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(c2ccc(OCc3ccccc3)cc2)N(N(C(C)C)C(C)C)C1=O.
What is the InChIKey of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate?
The InChIKey is XOBGEKWGWNXYFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-17(2)28(18(3)4)29-24(22(26(31)33-5)23(25(29)30)27(32)34-6)20-12-14-21(15-13-20)35-16-19-10-8-7-9-11-19/h7-15,17-18,24H,16H2,1-6H3.
What are the key properties of dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate?
dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate has a molecular weight of 480.56 g/mol, XLogP of 3.83, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[di(propan-2-yl)amino]-5-oxo-2-(4-phenylmethoxyphenyl)-2H-pyrrole-3,4-dicarboxylate is sourced from PubChem (CID 12060405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).