(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

C28H21F3O4 — CID 11677309

IUPAC(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(CCC(F)(F)F)cc3cc(O)ccc23)cc1
InChIInChI=1S/C28H21F3O4/c29-28(30,31)15-14-20-16-21-17-22(32)9-12-24(21)27(26(20)19-4-2-1-3-5-19)35-23-10-6-18(7-11-23)8-13-25(33)34/h1-13,16-17,32H,14-15H2,(H,33,34)/b13-8+
InChIKeyBVPCRBLCJPACOI-MDWZMJQESA-N
MW478.47 g/mol
LogP7.60
Rot. Bonds7

About (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid

(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (PubChem CID 11677309) has the molecular formula C28H21F3O4 and a molecular weight of 478.47 g/mol. Its IUPAC name is (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
PubChem CID11677309
Molecular FormulaC28H21F3O4
Molecular Weight478.47 g/mol
Exact Mass478.14
IUPAC Name(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(CCC(F)(F)F)cc3cc(O)ccc23)cc1
InChIInChI=1S/C28H21F3O4/c29-28(30,31)15-14-20-16-21-17-22(32)9-12-24(21)27(26(20)19-4-2-1-3-5-19)35-23-10-6-18(7-11-23)8-13-25(33)34/h1-13,16-17,32H,14-15H2,(H,33,34)/b13-8+
InChIKeyBVPCRBLCJPACOI-MDWZMJQESA-N
XLogP7.60
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.47
LogP ≤ 57.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid (CID 11677309) is (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(Oc2c(-c3ccccc3)c(CCC(F)(F)F)cc3cc(O)ccc23)cc1.
What is the InChIKey of (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
The InChIKey is BVPCRBLCJPACOI-MDWZMJQESA-N. The full InChI is InChI=1S/C28H21F3O4/c29-28(30,31)15-14-20-16-21-17-22(32)9-12-24(21)27(26(20)19-4-2-1-3-5-19)35-23-10-6-18(7-11-23)8-13-25(33)34/h1-13,16-17,32H,14-15H2,(H,33,34)/b13-8+.
What are the key properties of (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid?
(E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid has a molecular weight of 478.47 g/mol, XLogP of 7.60, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[6-hydroxy-2-phenyl-3-(3,3,3-trifluoropropyl)naphthalen-1-yl]oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 11677309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).