methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate

C26H25NO2 — CID 134850145

IUPACmethyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C1C
InChIInChI=1S/C26H25NO2/c1-19-23(26(28)29-2)25(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(19)21-14-8-4-9-15-21/h3-17,19,24H,18H2,1-2H3
InChIKeyCNKOQTLKYUCOAD-UHFFFAOYSA-N
MW383.49 g/mol
LogP5.46
Rot. Bonds5

About methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate

methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate (PubChem CID 134850145) has the molecular formula C26H25NO2 and a molecular weight of 383.49 g/mol. Its IUPAC name is methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate
PubChem CID134850145
Molecular FormulaC26H25NO2
Molecular Weight383.49 g/mol
Exact Mass383.19
IUPAC Namemethyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate
SMILESCOC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C1C
InChIInChI=1S/C26H25NO2/c1-19-23(26(28)29-2)25(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(19)21-14-8-4-9-15-21/h3-17,19,24H,18H2,1-2H3
InChIKeyCNKOQTLKYUCOAD-UHFFFAOYSA-N
XLogP5.46
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.49
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-[(4-methylphenyl)methyl]-4-phenyl-4H-pyridine-3-carboxylate
CID 71508561
diethyl 1-benzyl-2,6-dimethyl-4-phenyl-4H-pyridine-3,5-dicarboxylate
CID 1015745
methyl 2-methyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483871
methyl 2,5-dimethyl-1,4-diphenyl-4H-pyridine-3-carboxylate
CID 45483875
methyl 1-benzyl-4-(4-methylphenyl)-4H-pyridine-3-carboxylate
CID 71508520
ethyl (2R)-1-benzhydryl-2-(4-fluorophenyl)-5-methyl-2H-pyridine-3-carboxylate
CID 139039432
methyl 1-benzyl-2-ethyl-4-phenyl-2H-pyridine-5-carboxylate
CID 53231737
methyl 1-benzyl-4-phenyl-4H-pyridine-3-carboxylate
CID 101023603
methyl 2-(benzylamino)-6-phenyl-4-[(E)-2-phenylethenyl]cyclohexa-1,3-diene-1-carboxylate
CID 101547417
methyl 1-benzyl-2-methyl-4-phenyl-4H-pyridine-3-carboxylate
CID 15271867
Methyl (3,5-difluorophenyl)[1-(diphenylmethyl)azetidin-3-ylidene]acetate
CID 57559921
methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
CID 68883247

Frequently Asked Questions

What is the IUPAC name of methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate?
The IUPAC name of methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate (CID 134850145) is methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate?
The canonical SMILES for methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate is COC(=O)C1=C(c2ccccc2)N(Cc2ccccc2)C(c2ccccc2)C1C.
What is the InChIKey of methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate?
The InChIKey is CNKOQTLKYUCOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO2/c1-19-23(26(28)29-2)25(22-16-10-5-11-17-22)27(18-20-12-6-3-7-13-20)24(19)21-14-8-4-9-15-21/h3-17,19,24H,18H2,1-2H3.
What are the key properties of methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate?
methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-benzyl-3-methyl-2,5-diphenyl-2,3-dihydropyrrole-4-carboxylate is sourced from PubChem (CID 134850145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).