4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid

C19H14N2O3 — CID 25052194

IUPAC4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1
InChIInChI=1S/C19H14N2O3/c20-10-16-11-21(17-8-6-15(7-9-17)19(22)23)12-18(16)24-13-14-4-2-1-3-5-14/h1-9,11-12H,13H2,(H,22,23)
InChIKeyOILLJCYDCVXKPE-UHFFFAOYSA-N
MW318.33 g/mol
LogP3.63
Rot. Bonds5

About 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid

4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid (PubChem CID 25052194) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid.

Molecular Properties

Compound Name4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid
PubChem CID25052194
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid
SMILESN#Cc1cn(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1
InChIInChI=1S/C19H14N2O3/c20-10-16-11-21(17-8-6-15(7-9-17)19(22)23)12-18(16)24-13-14-4-2-1-3-5-14/h1-9,11-12H,13H2,(H,22,23)
InChIKeyOILLJCYDCVXKPE-UHFFFAOYSA-N
XLogP3.63
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid?
The IUPAC name of 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid (CID 25052194) is 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid.
What is the SMILES notation for 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid?
The canonical SMILES for 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid is N#Cc1cn(-c2ccc(C(=O)O)cc2)cc1OCc1ccccc1.
What is the InChIKey of 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid?
The InChIKey is OILLJCYDCVXKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N2O3/c20-10-16-11-21(17-8-6-15(7-9-17)19(22)23)12-18(16)24-13-14-4-2-1-3-5-14/h1-9,11-12H,13H2,(H,22,23).
What are the key properties of 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid?
4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid has a molecular weight of 318.33 g/mol, XLogP of 3.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-cyano-4-phenylmethoxypyrrol-1-yl)benzoic acid is sourced from PubChem (CID 25052194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).