4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid

C19H14ClF2NO2 — CID 68776014

IUPAC4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1ccc(F)cc1F
InChIInChI=1S/C19H14ClF2NO2/c20-15-4-1-12(2-5-15)7-13-8-18(19(24)25)23(10-13)11-14-3-6-16(21)9-17(14)22/h1-6,8-10H,7,11H2,(H,24,25)
InChIKeyILGOTFKCWMEVST-UHFFFAOYSA-N
MW361.78 g/mol
LogP4.76
Rot. Bonds5

About 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid

4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid (PubChem CID 68776014) has the molecular formula C19H14ClF2NO2 and a molecular weight of 361.78 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
PubChem CID68776014
Molecular FormulaC19H14ClF2NO2
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1ccc(F)cc1F
InChIInChI=1S/C19H14ClF2NO2/c20-15-4-1-12(2-5-15)7-13-8-18(19(24)25)23(10-13)11-14-3-6-16(21)9-17(14)22/h1-6,8-10H,7,11H2,(H,24,25)
InChIKeyILGOTFKCWMEVST-UHFFFAOYSA-N
XLogP4.76
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chlorophenethyl)-1H-pyrrole-2-carboxylic acid
CID 11299678
1-((2-fluorophenyl)methyl)-1H-pyrrole-2-carboxylic acid
CID 3245457
1-Benzyl-1H-pyrrole-2-carboxylic acid
CID 14985839
1-(4-Chlorobenzyl)-1H-indole-2-carboxylic acid
CID 22310899
1-Benzyl-5-Chloro-3-(2-Fluorophenyl)-1h-Indole-2-Carboxylic Acid
CID 53346503
4-(2,4-dichlorobenzoyl)-1-methyl-1H-pyrrole-2-carboxylic acid
CID 1483532
1-(3,4-Dichloro-benzyl)-5-fluoro-1H-indole-2-carboxylic acid
CID 10427222
1-(3,4-Dichloro-benzyl)-6-fluoro-1H-indole-2-carboxylic acid
CID 22310914
1-(3,4-Dichloro-benzyl)-7-fluoro-1H-indole-2-carboxylic acid
CID 22310929
1-(3,4-Dichloro-benzyl)-4-fluoro-1H-indole-2-carboxylic acid
CID 22310965
4-(3,4-Dichlorophenyl)picolinic acid
CID 23445016
3-(4''-chloro-biphenyl-4-yl)-4-cyano-5-ethyl-1-methyl-1H-pyrrole-2-carboxylic acid
CID 44417062

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid (CID 68776014) is 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(Cc2ccc(Cl)cc2)cn1Cc1ccc(F)cc1F.
What is the InChIKey of 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid?
The InChIKey is ILGOTFKCWMEVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClF2NO2/c20-15-4-1-12(2-5-15)7-13-8-18(19(24)25)23(10-13)11-14-3-6-16(21)9-17(14)22/h1-6,8-10H,7,11H2,(H,24,25).
What are the key properties of 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid?
4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid has a molecular weight of 361.78 g/mol, XLogP of 4.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methyl]-1-[(2,4-difluorophenyl)methyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 68776014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).