4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid

C21H15ClFNO3 — CID 18709700

IUPAC4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)c(C)c2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C21H15ClFNO3/c1-10-9-14(23)11(2)17-18(22)20(27-19(10)17)16-8-7-15(24-16)12-3-5-13(6-4-12)21(25)26/h3-9,24H,1-2H3,(H,25,26)
InChIKeyDTTRCCXNXSECDO-UHFFFAOYSA-N
MW383.81 g/mol
LogP6.20
Rot. Bonds3

About 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid

4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (PubChem CID 18709700) has the molecular formula C21H15ClFNO3 and a molecular weight of 383.81 g/mol. Its IUPAC name is 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
PubChem CID18709700
Molecular FormulaC21H15ClFNO3
Molecular Weight383.81 g/mol
Exact Mass383.07
IUPAC Name4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid
SMILESCc1cc(F)c(C)c2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12
InChIInChI=1S/C21H15ClFNO3/c1-10-9-14(23)11(2)17-18(22)20(27-19(10)17)16-8-7-15(24-16)12-3-5-13(6-4-12)21(25)26/h3-9,24H,1-2H3,(H,25,26)
InChIKeyDTTRCCXNXSECDO-UHFFFAOYSA-N
XLogP6.20
TPSA66.23 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.81
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The IUPAC name of 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid (CID 18709700) is 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The canonical SMILES for 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is Cc1cc(F)c(C)c2c(Cl)c(-c3ccc(-c4ccc(C(=O)O)cc4)[nH]3)oc12.
What is the InChIKey of 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
The InChIKey is DTTRCCXNXSECDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFNO3/c1-10-9-14(23)11(2)17-18(22)20(27-19(10)17)16-8-7-15(24-16)12-3-5-13(6-4-12)21(25)26/h3-9,24H,1-2H3,(H,25,26).
What are the key properties of 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid?
4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid has a molecular weight of 383.81 g/mol, XLogP of 6.20, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-chloro-5-fluoro-4,7-dimethyl-1-benzofuran-2-yl)-1H-pyrrol-2-yl]benzoic acid is sourced from PubChem (CID 18709700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).