4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid

C21H17NO3 — CID 18709768

IUPAC4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2
InChIInChI=1S/C21H17NO3/c1-13-3-2-4-20-17(13)11-16(12-25-20)19-10-9-18(22-19)14-5-7-15(8-6-14)21(23)24/h2-11,22H,12H2,1H3,(H,23,24)
InChIKeyYEEMOZDODNVSEA-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.62
Rot. Bonds3

About 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709768) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709768
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cccc2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2
InChIInChI=1S/C21H17NO3/c1-13-3-2-4-20-17(13)11-16(12-25-20)19-10-9-18(22-19)14-5-7-15(8-6-14)21(23)24/h2-11,22H,12H2,1H3,(H,23,24)
InChIKeyYEEMOZDODNVSEA-UHFFFAOYSA-N
XLogP4.62
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709768) is 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cccc2c1C=C(c1ccc(-c3ccc(C(=O)O)cc3)[nH]1)CO2.
What is the InChIKey of 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is YEEMOZDODNVSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c1-13-3-2-4-20-17(13)11-16(12-25-20)19-10-9-18(22-19)14-5-7-15(8-6-14)21(23)24/h2-11,22H,12H2,1H3,(H,23,24).
What are the key properties of 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 331.37 g/mol, XLogP of 4.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(5-methyl-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).