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

C22H19F2NO5 — CID 71597368

IUPAC1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)CCCn1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H19F2NO5/c23-17-8-14(9-18(24)11-17)13-30-19-5-3-15(4-6-19)16-10-20(22(28)29)25(12-16)7-1-2-21(26)27/h3-6,8-12H,1-2,7,13H2,(H,26,27)(H,28,29)
InChIKeyDRNOQZNWRKDCBX-UHFFFAOYSA-N
MW415.39 g/mol
LogP4.58
Rot. Bonds9

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

1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid (PubChem CID 71597368) has the molecular formula C22H19F2NO5 and a molecular weight of 415.39 g/mol. Its IUPAC name is 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
PubChem CID71597368
Molecular FormulaC22H19F2NO5
Molecular Weight415.39 g/mol
Exact Mass415.12
IUPAC Name1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid
SMILESO=C(O)CCCn1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cc1C(=O)O
InChIInChI=1S/C22H19F2NO5/c23-17-8-14(9-18(24)11-17)13-30-19-5-3-15(4-6-19)16-10-20(22(28)29)25(12-16)7-1-2-21(26)27/h3-6,8-12H,1-2,7,13H2,(H,26,27)(H,28,29)
InChIKeyDRNOQZNWRKDCBX-UHFFFAOYSA-N
XLogP4.58
TPSA88.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.39
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The IUPAC name of 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid (CID 71597368) is 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid.
What is the SMILES notation for 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The canonical SMILES for 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid is O=C(O)CCCn1cc(-c2ccc(OCc3cc(F)cc(F)c3)cc2)cc1C(=O)O.
What is the InChIKey of 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
The InChIKey is DRNOQZNWRKDCBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2NO5/c23-17-8-14(9-18(24)11-17)13-30-19-5-3-15(4-6-19)16-10-20(22(28)29)25(12-16)7-1-2-21(26)27/h3-6,8-12H,1-2,7,13H2,(H,26,27)(H,28,29).
What are the key properties of 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid?
1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid has a molecular weight of 415.39 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-carboxypropyl)-4-[4-[(3,5-difluorophenyl)methoxy]phenyl]pyrrole-2-carboxylic acid is sourced from PubChem (CID 71597368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).