3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid

C23H20FNO5 — CID 69425646

IUPAC3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid
SMILESCOC(=O)N(c1ccc(-c2ccc(O)cc2)cc1)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H20FNO5/c1-30-23(29)25(21(22(27)28)14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(26)13-7-17/h2-13,21,26H,14H2,1H3,(H,27,28)
InChIKeyNEMSPGRVGKHPAT-UHFFFAOYSA-N
MW409.41 g/mol
LogP4.47
Rot. Bonds6

About 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid

3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid (PubChem CID 69425646) has the molecular formula C23H20FNO5 and a molecular weight of 409.41 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid.

Molecular Properties

Compound Name3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid
PubChem CID69425646
Molecular FormulaC23H20FNO5
Molecular Weight409.41 g/mol
Exact Mass409.13
IUPAC Name3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid
SMILESCOC(=O)N(c1ccc(-c2ccc(O)cc2)cc1)C(Cc1ccc(F)cc1)C(=O)O
InChIInChI=1S/C23H20FNO5/c1-30-23(29)25(21(22(27)28)14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(26)13-7-17/h2-13,21,26H,14H2,1H3,(H,27,28)
InChIKeyNEMSPGRVGKHPAT-UHFFFAOYSA-N
XLogP4.47
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid?
The IUPAC name of 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid (CID 69425646) is 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid.
What is the SMILES notation for 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid?
The canonical SMILES for 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid is COC(=O)N(c1ccc(-c2ccc(O)cc2)cc1)C(Cc1ccc(F)cc1)C(=O)O.
What is the InChIKey of 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid?
The InChIKey is NEMSPGRVGKHPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FNO5/c1-30-23(29)25(21(22(27)28)14-15-2-8-18(24)9-3-15)19-10-4-16(5-11-19)17-6-12-20(26)13-7-17/h2-13,21,26H,14H2,1H3,(H,27,28).
What are the key properties of 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid?
3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid has a molecular weight of 409.41 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-2-[4-(4-hydroxyphenyl)-N-methoxycarbonylanilino]propanoic acid is sourced from PubChem (CID 69425646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).