4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid

C73H62N4O12 — CID 158399528

IUPAC4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid
SMILESCCOc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.COc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C19H17NO3.3C18H15NO3/c1-2-23-18-9-7-17(8-10-18)20-12-11-16(13-20)14-3-5-15(6-4-14)19(21)22;1-22-17-7-3-6-16(11-17)19-9-8-15(12-19)13-4-2-5-14(10-13)18(20)21;1-22-17-4-2-3-16(11-17)19-10-9-15(12-19)13-5-7-14(8-6-13)18(20)21;1-22-17-7-5-16(6-8-17)19-10-9-15(12-19)13-3-2-4-14(11-13)18(20)21/h3-13H,2H2,1H3,(H,21,22);3*2-12H,1H3,(H,20,21)
InChIKeyGXXWHOYDUUFFAA-UHFFFAOYSA-N
MW1187.31 g/mol
LogP15.79
Rot. Bonds17

About 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid

4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid (PubChem CID 158399528) has the molecular formula C73H62N4O12 and a molecular weight of 1187.31 g/mol. Its IUPAC name is 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid
PubChem CID158399528
Molecular FormulaC73H62N4O12
Molecular Weight1187.31 g/mol
Exact Mass1186.44
IUPAC Name4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid
SMILESCCOc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.COc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1
InChIInChI=1S/C19H17NO3.3C18H15NO3/c1-2-23-18-9-7-17(8-10-18)20-12-11-16(13-20)14-3-5-15(6-4-14)19(21)22;1-22-17-7-3-6-16(11-17)19-9-8-15(12-19)13-4-2-5-14(10-13)18(20)21;1-22-17-4-2-3-16(11-17)19-10-9-15(12-19)13-5-7-14(8-6-13)18(20)21;1-22-17-7-5-16(6-8-17)19-10-9-15(12-19)13-3-2-4-14(11-13)18(20)21/h3-13H,2H2,1H3,(H,21,22);3*2-12H,1H3,(H,20,21)
InChIKeyGXXWHOYDUUFFAA-UHFFFAOYSA-N
XLogP15.79
TPSA205.84 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001187.31
LogP ≤ 515.79
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid?
The IUPAC name of 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid (CID 158399528) is 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid.
What is the SMILES notation for 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid?
The canonical SMILES for 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid is CCOc1ccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)cc1.COc1ccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)cc1.COc1cccc(-n2ccc(-c3ccc(C(=O)O)cc3)c2)c1.COc1cccc(-n2ccc(-c3cccc(C(=O)O)c3)c2)c1.
What is the InChIKey of 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid?
The InChIKey is GXXWHOYDUUFFAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3.3C18H15NO3/c1-2-23-18-9-7-17(8-10-18)20-12-11-16(13-20)14-3-5-15(6-4-14)19(21)22;1-22-17-7-3-6-16(11-17)19-9-8-15(12-19)13-4-2-5-14(10-13)18(20)21;1-22-17-4-2-3-16(11-17)19-10-9-15(12-19)13-5-7-14(8-6-13)18(20)21;1-22-17-7-5-16(6-8-17)19-10-9-15(12-19)13-3-2-4-14(11-13)18(20)21/h3-13H,2H2,1H3,(H,21,22);3*2-12H,1H3,(H,20,21).
What are the key properties of 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid?
4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid has a molecular weight of 1187.31 g/mol, XLogP of 15.79, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-ethoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid;3-[1-(4-methoxyphenyl)pyrrol-3-yl]benzoic acid;4-[1-(3-methoxyphenyl)pyrrol-3-yl]benzoic acid is sourced from PubChem (CID 158399528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).