4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid

C20H14ClNO3 — CID 18709772

IUPAC4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C3=Cc4cc(Cl)ccc4OC3)[nH]2)cc1
InChIInChI=1S/C20H14ClNO3/c21-16-5-8-19-14(10-16)9-15(11-25-19)18-7-6-17(22-18)12-1-3-13(4-2-12)20(23)24/h1-10,22H,11H2,(H,23,24)
InChIKeySHAWKTNUBWUNNM-UHFFFAOYSA-N
MW351.79 g/mol
LogP4.97
Rot. Bonds3

About 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709772) has the molecular formula C20H14ClNO3 and a molecular weight of 351.79 g/mol. Its IUPAC name is 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709772
Molecular FormulaC20H14ClNO3
Molecular Weight351.79 g/mol
Exact Mass351.07
IUPAC Name4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(C3=Cc4cc(Cl)ccc4OC3)[nH]2)cc1
InChIInChI=1S/C20H14ClNO3/c21-16-5-8-19-14(10-16)9-15(11-25-19)18-7-6-17(22-18)12-1-3-13(4-2-12)20(23)24/h1-10,22H,11H2,(H,23,24)
InChIKeySHAWKTNUBWUNNM-UHFFFAOYSA-N
XLogP4.97
TPSA62.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.79
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

6-chloro-2H-chromene-3-carbonyl chloride
CID 2735716
4-[5-[5,7,8-tris(methylamino)-2H-chromen-3-yl]-1H-pyrrol-2-yl]benzoic acid
CID 174398021
2-[4-(6-chloro-2H-chromen-3-yl)phenyl]-4,5-dihydro-1,3-oxazole
CID 5272646
(E)-3-(6-chloro-2H-chromen-3-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 46192582
3-(6-chloro-2H-chromen-3-yl)-4,4,4-trifluorobutanoic acid
CID 174375847
(6-chloro-2H-chromen-3-yl)-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 134005447
6-chloro-N,N-bis(2-hydroxyethyl)-2H-chromene-3-carboxamide
CID 61234889
4-[5-(4-tert-butylphenyl)-1H-pyrrol-2-yl]benzoic acid
CID 170555585
1-(6-chloro-2H-chromene-3-carbonyl)pyrrolidine-2-carboxylic acid
CID 43241864
2-[(6-chloro-2H-chromene-3-carbonyl)-cyclopropylamino]acetic acid
CID 60827378
methyl 2-[(6-chloro-2H-chromene-3-carbonyl)amino]acetate
CID 43408847
1-(6-chloro-2H-chromene-3-carbonyl)-1,4-diazepan-5-one
CID 62046256

Frequently Asked Questions

What is the IUPAC name of 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709772) is 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(C3=Cc4cc(Cl)ccc4OC3)[nH]2)cc1.
What is the InChIKey of 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is SHAWKTNUBWUNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14ClNO3/c21-16-5-8-19-14(10-16)9-15(11-25-19)18-7-6-17(22-18)12-1-3-13(4-2-12)20(23)24/h1-10,22H,11H2,(H,23,24).
What are the key properties of 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 351.79 g/mol, XLogP of 4.97, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(6-chloro-2H-chromen-3-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).