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

C25H17FO5 — CID 118737792

IUPAC(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=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+
InChIKeyQVBLSFKMAWYOJB-NYYWCZLTSA-N
MW416.40 g/mol
LogP5.38
Rot. Bonds4

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 CID118737792
Molecular FormulaC25H17FO5
Molecular Weight416.40 g/mol
Exact Mass416.11
IUPAC Name(E)-3-[4-[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(-c2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=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+
InChIKeyQVBLSFKMAWYOJB-NYYWCZLTSA-N
XLogP5.38
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.40
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).