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

C26H19FO5 — CID 91668558

IUPAC(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+
InChIKeyOESYVSZPQCBFQS-IZZDOVSWSA-N
MW430.43 g/mol
LogP5.30
Rot. Bonds5

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

(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 91668558) has the molecular formula C26H19FO5 and a molecular weight of 430.43 g/mol. Its IUPAC name is (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID91668558
Molecular FormulaC26H19FO5
Molecular Weight430.43 g/mol
Exact Mass430.12
IUPAC Name(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+
InChIKeyOESYVSZPQCBFQS-IZZDOVSWSA-N
XLogP5.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.43
LogP ≤ 55.30
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]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 91668558) is (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]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]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is Cc1cc(F)ccc1-c1c(Cc2ccc(/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]methyl]phenyl]prop-2-enoic acid?
The InChIKey is OESYVSZPQCBFQS-IZZDOVSWSA-N. The full InChI is InChI=1S/C26H19FO5/c1-15-12-18(27)7-9-20(15)25-22(21-10-8-19(28)14-23(21)32-26(25)31)13-17-4-2-16(3-5-17)6-11-24(29)30/h2-12,14,28H,13H2,1H3,(H,29,30)/b11-6+.
What are the key properties of (E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[3-(4-fluoro-2-methylphenyl)-7-hydroxy-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 430.43 g/mol, XLogP of 5.30, 5 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]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 91668558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).