(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

C28H24FNO3 — CID 134090773

IUPAC(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C28H24FNO3/c1-18-25(26(19(2)30-18)28(32)33-17-21-11-8-13-23(29)16-21)27(31)24-14-7-6-12-22(24)15-20-9-4-3-5-10-20/h3-14,16,30H,15,17H2,1-2H3
InChIKeyCVUNCNPLQONKSA-UHFFFAOYSA-N
MW441.50 g/mol
LogP5.95
Rot. Bonds7

About (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate

(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 134090773) has the molecular formula C28H24FNO3 and a molecular weight of 441.50 g/mol. Its IUPAC name is (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Name(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID134090773
Molecular FormulaC28H24FNO3
Molecular Weight441.50 g/mol
Exact Mass441.17
IUPAC Name(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
SMILESCc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OCc1cccc(F)c1
InChIInChI=1S/C28H24FNO3/c1-18-25(26(19(2)30-18)28(32)33-17-21-11-8-13-23(29)16-21)27(31)24-14-7-6-12-22(24)15-20-9-4-3-5-10-20/h3-14,16,30H,15,17H2,1-2H3
InChIKeyCVUNCNPLQONKSA-UHFFFAOYSA-N
XLogP5.95
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.50
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-[2-[(2,5-difluorophenyl)methyl]benzoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 10249366
methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 11742009
(3-fluorophenyl)methyl 2-anilinobenzoate
CID 4574449
[3,5-bis(bromomethyl)phenyl]methyl 2-benzylbenzoate
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(3-fluorophenyl)methyl 2-amino-4-fluorobenzoate
CID 52562632
(3-fluorophenyl)methyl 2-bromo-5-fluorobenzoate
CID 55404850
dibenzyl 3-butylbenzene-1,2-dicarboxylate
CID 23615592
(3-fluorophenyl)methyl 3-amino-4-methylbenzoate
CID 60665478
benzyl 2-(2-ethoxycarbonylphenyl)-6-methylbenzoate
CID 170993079
(3-fluorophenyl)methyl 5-methyl-1-phenyltriazole-4-carboxylate
CID 50742900
(2,4-diaminoquinazolin-6-yl)methyl 2-benzylbenzoate
CID 3008595
(3-fluorophenyl)methyl 3-bromo-1H-indole-2-carboxylate
CID 46459757

Frequently Asked Questions

What is the IUPAC name of (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate (CID 134090773) is (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is Cc1[nH]c(C)c(C(=O)c2ccccc2Cc2ccccc2)c1C(=O)OCc1cccc(F)c1.
What is the InChIKey of (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is CVUNCNPLQONKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FNO3/c1-18-25(26(19(2)30-18)28(32)33-17-21-11-8-13-23(29)16-21)27(31)24-14-7-6-12-22(24)15-20-9-4-3-5-10-20/h3-14,16,30H,15,17H2,1-2H3.
What are the key properties of (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate?
(3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 441.50 g/mol, XLogP of 5.95, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluorophenyl)methyl 4-(2-benzylbenzoyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 134090773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).