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

C26H17F3O7 — CID 118737794

IUPAC(E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+
InChIKeySGOPFRYXITYBBT-NYYWCZLTSA-N
MW498.41 g/mol
LogP6.26
Rot. Bonds6

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

(E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 118737794) has the molecular formula C26H17F3O7 and a molecular weight of 498.41 g/mol. Its IUPAC name is (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid
PubChem CID118737794
Molecular FormulaC26H17F3O7
Molecular Weight498.41 g/mol
Exact Mass498.09
IUPAC Name(E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+
InChIKeySGOPFRYXITYBBT-NYYWCZLTSA-N
XLogP6.26
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.41
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid (CID 118737794) is (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid is Cc1cc(OC(F)(F)F)ccc1-c1c(Oc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O.
What is the InChIKey of (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is SGOPFRYXITYBBT-NYYWCZLTSA-N. The full InChI is InChI=1S/C26H17F3O7/c1-14-12-18(36-26(27,28)29)8-10-19(14)23-24(20-9-5-16(30)13-21(20)35-25(23)33)34-17-6-2-15(3-7-17)4-11-22(31)32/h2-13,30H,1H3,(H,31,32)/b11-4+.
What are the key properties of (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 498.41 g/mol, XLogP of 6.26, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 118737794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).