2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

C22H20F3NO3 — CID 23088054

IUPAC2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28)
InChIKeyZHJNXKYRCPWMQI-UHFFFAOYSA-N
MW403.40 g/mol
LogP5.00
Rot. Bonds8

About 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid

2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 23088054) has the molecular formula C22H20F3NO3 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
PubChem CID23088054
Molecular FormulaC22H20F3NO3
Molecular Weight403.40 g/mol
Exact Mass403.14
IUPAC Name2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid
SMILESO=C(O)C(Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1
InChIInChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28)
InChIKeyZHJNXKYRCPWMQI-UHFFFAOYSA-N
XLogP5.00
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 122183682
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CID 10310313
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CID 44439633
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CID 59132740
CID 59132740
CID 68676271
CID 68676271
CID 85470884
CID 85470884
CID 86281122
CID 86281122
CID 86281123
CID 86281123
CID 86294762
CID 86294762
CID 86343591
CID 86343591
CID 86343594
CID 86343594

Frequently Asked Questions

What is the IUPAC name of 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid (CID 23088054) is 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is O=C(O)C(Cc1ccc(OCCc2ccccc2C(F)(F)F)cc1)n1cccc1.
What is the InChIKey of 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is ZHJNXKYRCPWMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3/c23-22(24,25)19-6-2-1-5-17(19)11-14-29-18-9-7-16(8-10-18)15-20(21(27)28)26-12-3-4-13-26/h1-10,12-13,20H,11,14-15H2,(H,27,28).
What are the key properties of 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid?
2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 403.40 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pyrrol-1-yl-3-[4-[2-[2-(trifluoromethyl)phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 23088054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).