3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid

C18H11Cl2F3O3 — CID 123839280

IUPAC3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)O2
InChIInChI=1S/C18H11Cl2F3O3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-11-5-10(2-4-16(24)25)1-3-15(11)26-17/h1-8H,9H2,(H,24,25)
InChIKeyNDZBBPOKRBMXMZ-UHFFFAOYSA-N
MW403.18 g/mol
LogP5.48
Rot. Bonds3

About 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid

3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid (PubChem CID 123839280) has the molecular formula C18H11Cl2F3O3 and a molecular weight of 403.18 g/mol. Its IUPAC name is 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid
PubChem CID123839280
Molecular FormulaC18H11Cl2F3O3
Molecular Weight403.18 g/mol
Exact Mass402.00
IUPAC Name3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid
SMILESO=C(O)C=Cc1ccc2c(c1)CC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)O2
InChIInChI=1S/C18H11Cl2F3O3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-11-5-10(2-4-16(24)25)1-3-15(11)26-17/h1-8H,9H2,(H,24,25)
InChIKeyNDZBBPOKRBMXMZ-UHFFFAOYSA-N
XLogP5.48
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.18
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid (CID 123839280) is 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid is O=C(O)C=Cc1ccc2c(c1)CC(c1cc(Cl)cc(Cl)c1)(C(F)(F)F)O2.
What is the InChIKey of 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid?
The InChIKey is NDZBBPOKRBMXMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Cl2F3O3/c19-13-6-12(7-14(20)8-13)17(18(21,22)23)9-11-5-10(2-4-16(24)25)1-3-15(11)26-17/h1-8H,9H2,(H,24,25).
What are the key properties of 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid?
3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid has a molecular weight of 403.18 g/mol, XLogP of 5.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dichlorophenyl)-2-(trifluoromethyl)-3H-1-benzofuran-5-yl]prop-2-enoic acid is sourced from PubChem (CID 123839280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).