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

C20H18ClNO4 — CID 1296670

IUPAC3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C20H18ClNO4/c1-26-16-7-2-13(3-8-16)17-9-5-15(6-11-20(24)25)22(17)18-12-14(21)4-10-19(18)23/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25)
InChIKeyNRRAHANSTHWCSI-UHFFFAOYSA-N
MW371.82 g/mol
LogP4.53
Rot. Bonds6

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

3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 1296670) has the molecular formula C20H18ClNO4 and a molecular weight of 371.82 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID1296670
Molecular FormulaC20H18ClNO4
Molecular Weight371.82 g/mol
Exact Mass371.09
IUPAC Name3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCOc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2O)cc1
InChIInChI=1S/C20H18ClNO4/c1-26-16-7-2-13(3-8-16)17-9-5-15(6-11-20(24)25)22(17)18-12-14(21)4-10-19(18)23/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25)
InChIKeyNRRAHANSTHWCSI-UHFFFAOYSA-N
XLogP4.53
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[1-(2-Hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid
CID 954456
3-{1-[2-(Benzyloxy)-5-chloro-phenyl]-5-methyl-1H-pyrrol-2-yl}-benzoic Acid
CID 11750434
3-[1-(4-chloro-2-methylphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 4363410
Ethyl 3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70685293
3-[1-(2-methoxyphenyl)-5-phenyl-1H-pyrrol-2-yl]propanoic acid
CID 708059
1H-Pyrrole-2-propanoic acid, 1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-
CID 18469
3-{5-(4-methoxyphenyl)-1-[2-(trifluoromethyl)phenyl]-1H-pyrrol-2-yl}propanoic acid
CID 1260834
3-[1-(4-hydroxyphenyl)-5-(4-methoxyphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 750852
3-[1-(2,5-Dimethoxy-phenyl)-5-(4-methoxy-phenyl)-1H-pyrrol-2-yl]-propionic acid
CID 1166311
3-[1-(5-chloro-2-methoxyphenyl)-5-(4-methylphenyl)-1H-pyrrol-2-yl]propanoic acid
CID 1879873
Ethyl 3-[1,5-bis(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70683210
Ethyl 3-[1-(4-hydroxy-2-methylphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoate
CID 70687440

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid (CID 1296670) is 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is COc1ccc(-c2ccc(CCC(=O)O)n2-c2cc(Cl)ccc2O)cc1.
What is the InChIKey of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is NRRAHANSTHWCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4/c1-26-16-7-2-13(3-8-16)17-9-5-15(6-11-20(24)25)22(17)18-12-14(21)4-10-19(18)23/h2-5,7-10,12,23H,6,11H2,1H3,(H,24,25).
What are the key properties of 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 371.82 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-hydroxyphenyl)-5-(4-methoxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 1296670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).