1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid

C25H18ClF2NO3 — CID 141148579

IUPAC1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cn1Cc1ccccc1Cl
InChIInChI=1S/C25H18ClF2NO3/c26-23-4-2-1-3-18(23)13-29-14-19(11-24(29)25(30)31)17-5-7-22(8-6-17)32-15-16-9-20(27)12-21(28)10-16/h1-12,14H,13,15H2,(H,30,31)
InChIKeyWEONAXCYEDDPQR-UHFFFAOYSA-N
MW453.87 g/mol
LogP6.41
Rot. Bonds7

About 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid

1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid (PubChem CID 141148579) has the molecular formula C25H18ClF2NO3 and a molecular weight of 453.87 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
PubChem CID141148579
Molecular FormulaC25H18ClF2NO3
Molecular Weight453.87 g/mol
Exact Mass453.09
IUPAC Name1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cn1Cc1ccccc1Cl
InChIInChI=1S/C25H18ClF2NO3/c26-23-4-2-1-3-18(23)13-29-14-19(11-24(29)25(30)31)17-5-7-22(8-6-17)32-15-16-9-20(27)12-21(28)10-16/h1-12,14H,13,15H2,(H,30,31)
InChIKeyWEONAXCYEDDPQR-UHFFFAOYSA-N
XLogP6.41
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.87
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030432
1-[(3-chlorophenyl)methyl]-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030200
1-[(2-chlorophenyl)methyl]-4-cyanopyrrole-2-carboxylic acid
CID 160734232
1-heptyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030436
1-octyl-4-(4-phenylmethoxyphenyl)pyrrole-2-carboxylic acid
CID 25030434
4-[(3,5-difluorophenyl)methoxy]benzoic acid
CID 112694437
1-[(2-chlorophenyl)methyl]-N-(4-phenylmethoxyphenyl)piperidine-4-carboxamide
CID 45014267
1-[4-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-one
CID 105403559
(3S)-1-[(2-chlorophenyl)methyl]-N-(4-phenylmethoxyphenyl)piperidine-3-carboxamide
CID 93491646
1-benzyl-4-(2,5-difluorophenyl)pyrrole-2-carboxylic acid
CID 130469351
3-fluoro-5-(4-phenylmethoxyphenyl)phenol
CID 53219757
4-chloro-1-[(3-fluorophenyl)methyl]pyrrole-2-carboxylic acid
CID 114603713

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid (CID 141148579) is 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid is O=C(O)c1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cn1Cc1ccccc1Cl.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is WEONAXCYEDDPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClF2NO3/c26-23-4-2-1-3-18(23)13-29-14-19(11-24(29)25(30)31)17-5-7-22(8-6-17)32-15-16-9-20(27)12-21(28)10-16/h1-12,14H,13,15H2,(H,30,31).
What are the key properties of 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 453.87 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 141148579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).