methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate

C24H23NO5 — CID 11742009

IUPACmethyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H23NO5/c1-15-21(22(24(28)30-3)19(25-15)14-20(26)29-2)23(27)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,25H,13-14H2,1-3H3
InChIKeySOKWOOQDAJCSRV-UHFFFAOYSA-N
MW405.45 g/mol
LogP3.65
Rot. Bonds7

About methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate

methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate (PubChem CID 11742009) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
PubChem CID11742009
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OC
InChIInChI=1S/C24H23NO5/c1-15-21(22(24(28)30-3)19(25-15)14-20(26)29-2)23(27)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,25H,13-14H2,1-3H3
InChIKeySOKWOOQDAJCSRV-UHFFFAOYSA-N
XLogP3.65
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 10249366
(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 134090773
methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 10367314
methyl 2-[[2-(2-methylbenzoyl)phenyl]methyl]benzoate
CID 10545389
methyl 2-[(2-benzylbenzoyl)amino]acetate
CID 78800072
methyl 4-benzyl-2-oxo-6-phenyl-1H-pyridine-3-carboxylate
CID 90822779
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
methyl 4-[(2-benzylbenzoyl)amino]butanoate
CID 112794767
methyl 4-benzyl-5-hydroxy-2-methyl-1H-indole-3-carboxylate
CID 70166553
[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
CID 172801156
CID 172801156
methyl 4-(3-methoxy-4-phenylbut-2-enoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 54094831

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate (CID 11742009) is methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate is COC(=O)Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OC.
What is the InChIKey of methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
The InChIKey is SOKWOOQDAJCSRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15-21(22(24(28)30-3)19(25-15)14-20(26)29-2)23(27)18-12-8-7-11-17(18)13-16-9-5-4-6-10-16/h4-12,25H,13-14H2,1-3H3.
What are the key properties of methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate?
methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate has a molecular weight of 405.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 11742009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).