methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate

C30H31NO4 — CID 129267303

IUPACmethyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(CC(C)C)cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H31NO4/c1-20(2)18-23-19-27(21-10-14-24(33-3)15-11-21)29(22-12-16-25(34-4)17-13-22)31(23)28-9-7-6-8-26(28)30(32)35-5/h6-17,19-20H,18H2,1-5H3
InChIKeyMWKCJOAHSSHYSJ-UHFFFAOYSA-N
MW469.58 g/mol
LogP6.81
Rot. Bonds8

About methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate

methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate (PubChem CID 129267303) has the molecular formula C30H31NO4 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate
PubChem CID129267303
Molecular FormulaC30H31NO4
Molecular Weight469.58 g/mol
Exact Mass469.23
IUPAC Namemethyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccccc1-n1c(CC(C)C)cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1
InChIInChI=1S/C30H31NO4/c1-20(2)18-23-19-27(21-10-14-24(33-3)15-11-21)29(22-12-16-25(34-4)17-13-22)31(23)28-9-7-6-8-26(28)30(32)35-5/h6-17,19-20H,18H2,1-5H3
InChIKeyMWKCJOAHSSHYSJ-UHFFFAOYSA-N
XLogP6.81
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]acetic acid
CID 129267335
2-[3-bromo-2-(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]-5-(4-methoxyphenyl)benzoic acid
CID 129267418
methyl 2-[3-bromo-5-formyl-2-(4-methoxyphenyl)pyrrol-1-yl]benzoate
CID 129267315
methyl 2-amino-3-(4-methoxyphenyl)benzoate
CID 171919931
methyl 5-methoxy-2-(2-methoxyphenyl)benzoate
CID 11844441
dimethyl 4-(4-methoxyphenyl)benzene-1,2-dicarboxylate
CID 135017986
dimethyl benzene-1,2-dicarboxylate;propane-1,2-diol
CID 70524314
methyl 5-ethenyl-2-(4-methoxyphenyl)-1-phenylpyrrole-3-carboxylate
CID 102309545
methyl 2-[2-amino-3-carbamoyl-4-[4-(dimethylamino)phenyl]-6-oxo-1-pyridinyl]benzoate
CID 134152556
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 2-[2-(4-methoxyphenyl)acetyl]benzoate
CID 14946047
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate?
The IUPAC name of methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate (CID 129267303) is methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate is COC(=O)c1ccccc1-n1c(CC(C)C)cc(-c2ccc(OC)cc2)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate?
The InChIKey is MWKCJOAHSSHYSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO4/c1-20(2)18-23-19-27(21-10-14-24(33-3)15-11-21)29(22-12-16-25(34-4)17-13-22)31(23)28-9-7-6-8-26(28)30(32)35-5/h6-17,19-20H,18H2,1-5H3.
What are the key properties of methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate?
methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate has a molecular weight of 469.58 g/mol, XLogP of 6.81, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2,3-bis(4-methoxyphenyl)-5-(2-methylpropyl)pyrrol-1-yl]benzoate is sourced from PubChem (CID 129267303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).