methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate

C31H32N2O3 — CID 126628494

IUPACmethyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C/C=C/C(=O)c3cc(-c4ccc(C(C)C)cc4)cn3C)cc2)cn1C
InChIInChI=1S/C31H32N2O3/c1-21(2)23-13-15-25(16-14-23)26-17-28(32(3)19-26)30(34)8-6-7-22-9-11-24(12-10-22)27-18-29(31(35)36-5)33(4)20-27/h6,8-21H,7H2,1-5H3/b8-6+
InChIKeyPWYOHZNEQDEWCT-SOFGYWHQSA-N
MW480.61 g/mol
LogP6.59
Rot. Bonds8

About methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate

methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate (PubChem CID 126628494) has the molecular formula C31H32N2O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate
PubChem CID126628494
Molecular FormulaC31H32N2O3
Molecular Weight480.61 g/mol
Exact Mass480.24
IUPAC Namemethyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C/C=C/C(=O)c3cc(-c4ccc(C(C)C)cc4)cn3C)cc2)cn1C
InChIInChI=1S/C31H32N2O3/c1-21(2)23-13-15-25(16-14-23)26-17-28(32(3)19-26)30(34)8-6-7-22-9-11-24(12-10-22)27-18-29(31(35)36-5)33(4)20-27/h6,8-21H,7H2,1-5H3/b8-6+
InChIKeyPWYOHZNEQDEWCT-SOFGYWHQSA-N
XLogP6.59
TPSA53.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate (CID 126628494) is methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate is COC(=O)c1cc(-c2ccc(C/C=C/C(=O)c3cc(-c4ccc(C(C)C)cc4)cn3C)cc2)cn1C.
What is the InChIKey of methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate?
The InChIKey is PWYOHZNEQDEWCT-SOFGYWHQSA-N. The full InChI is InChI=1S/C31H32N2O3/c1-21(2)23-13-15-25(16-14-23)26-17-28(32(3)19-26)30(34)8-6-7-22-9-11-24(12-10-22)27-18-29(31(35)36-5)33(4)20-27/h6,8-21H,7H2,1-5H3/b8-6+.
What are the key properties of methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate?
methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate has a molecular weight of 480.61 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-4-[4-[(E)-4-[1-methyl-4-(4-propan-2-ylphenyl)pyrrol-2-yl]-4-oxobut-2-enyl]phenyl]pyrrole-2-carboxylate is sourced from PubChem (CID 126628494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).