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

C27H19F3O6 — CID 118737791

IUPAC(E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+
InChIKeyONTJNLUYMAATNS-IZZDOVSWSA-N
MW496.44 g/mol
LogP6.06
Rot. Bonds6

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

(E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (PubChem CID 118737791) has the molecular formula C27H19F3O6 and a molecular weight of 496.44 g/mol. Its IUPAC name is (E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
PubChem CID118737791
Molecular FormulaC27H19F3O6
Molecular Weight496.44 g/mol
Exact Mass496.11
IUPAC Name(E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid
SMILESCc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(/C=C/C(=O)O)cc2)c2ccc(O)cc2oc1=O
InChIInChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+
InChIKeyONTJNLUYMAATNS-IZZDOVSWSA-N
XLogP6.06
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.44
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid (CID 118737791) is (E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]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]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid is Cc1cc(OC(F)(F)F)ccc1-c1c(Cc2ccc(/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]methyl]phenyl]prop-2-enoic acid?
The InChIKey is ONTJNLUYMAATNS-IZZDOVSWSA-N. The full InChI is InChI=1S/C27H19F3O6/c1-15-12-19(36-27(28,29)30)8-10-20(15)25-22(21-9-7-18(31)14-23(21)35-26(25)34)13-17-4-2-16(3-5-17)6-11-24(32)33/h2-12,14,31H,13H2,1H3,(H,32,33)/b11-6+.
What are the key properties of (E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid?
(E)-3-[4-[[7-hydroxy-3-[2-methyl-4-(trifluoromethoxy)phenyl]-2-oxochromen-4-yl]methyl]phenyl]prop-2-enoic acid has a molecular weight of 496.44 g/mol, XLogP of 6.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 118737791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).