(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

C25H17FO5 — CID 118737792

About (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (PubChem CID 118737792) has the molecular formula C25H17FO5 and a molecular weight of 416.40 g/mol. Its IUPAC name is (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
• PubChem CID: 118737792
• Molecular Formula: C25H17FO5
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.11
• IUPAC Name: (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
• SMILES: Cc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
• InChI: InChI=1S/C25H17FO5/c1-14-12-17(26)7-9-19(14)24-23(16-5-2-15(3-6-16)4-11-22(28)29)20-10-8-18(27)13-21(20)31-25(24)30/h2-13,27H,1H3,(H,28,29)/b11-4+
• InChIKey: QVBLSFKMAWYOJB-NYYWCZLTSA-N
• XLogP: 5.38
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.40
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid (CID 118737792) is (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O.

What is the InChIKey of (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

The InChIKey is QVBLSFKMAWYOJB-NYYWCZLTSA-N. The full InChI is InChI=1S/C25H17FO5/c1-14-12-17(26)7-9-19(14)24-23(16-5-2-15(3-6-16)4-11-22(28)29)20-10-8-18(27)13-21(20)31-25(24)30/h2-13,27H,1H3,(H,28,29)/b11-4+.

What are the key properties of (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid?

(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid has a molecular weight of 416.40 g/mol, XLogP of 5.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).