3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid

C19H16BrNO3 — CID 1317102

IUPAC3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccccc1O
InChIInChI=1S/C19H16BrNO3/c20-14-7-5-13(6-8-14)16-11-9-15(10-12-19(23)24)21(16)17-3-1-2-4-18(17)22/h1-9,11,22H,10,12H2,(H,23,24)
InChIKeyLWMHWURMKNUKQS-UHFFFAOYSA-N
MW386.25 g/mol
LogP4.63
Rot. Bonds5

About 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid

3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1317102) has the molecular formula C19H16BrNO3 and a molecular weight of 386.25 g/mol. Its IUPAC name is 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1317102
Molecular FormulaC19H16BrNO3
Molecular Weight386.25 g/mol
Exact Mass385.03
IUPAC Name3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccccc1O
InChIInChI=1S/C19H16BrNO3/c20-14-7-5-13(6-8-14)16-11-9-15(10-12-19(23)24)21(16)17-3-1-2-4-18(17)22/h1-9,11,22H,10,12H2,(H,23,24)
InChIKeyLWMHWURMKNUKQS-UHFFFAOYSA-N
XLogP4.63
TPSA62.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.25
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}

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Related Compounds

CID 954456
CID 954456
CID 891973
CID 891973
CID 2055853
CID 2055853
CID 4363587
CID 4363587
CID 708059
CID 708059
CID 1273385
CID 1273385
CID 707529
CID 707529
CID 707527
CID 707527
CID 213322
CID 213322
CID 893312
CID 893312
CID 1245518
CID 1245518
CID 1321758
CID 1321758

Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid (CID 1317102) is 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(Br)cc2)n1-c1ccccc1O.
What is the InChIKey of 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is LWMHWURMKNUKQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO3/c20-14-7-5-13(6-8-14)16-11-9-15(10-12-19(23)24)21(16)17-3-1-2-4-18(17)22/h1-9,11,22H,10,12H2,(H,23,24).
What are the key properties of 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid?
3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 386.25 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-bromophenyl)-1-(2-hydroxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1317102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).