(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H8Cl2F3NO4 — CID 5372898

IUPAC(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl2F3NO4/c17-10-6-11(14(22(25)26)13(18)7-10)12(15(23)24)5-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,23,24)/b12-5+
InChIKeyLXPXNGZNNFOBFQ-LFYBBSHMSA-N
MW406.14 g/mol
LogP5.55
Rot. Bonds4

About (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 5372898) has the molecular formula C16H8Cl2F3NO4 and a molecular weight of 406.14 g/mol. Its IUPAC name is (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID5372898
Molecular FormulaC16H8Cl2F3NO4
Molecular Weight406.14 g/mol
Exact Mass404.98
IUPAC Name(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C16H8Cl2F3NO4/c17-10-6-11(14(22(25)26)13(18)7-10)12(15(23)24)5-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,23,24)/b12-5+
InChIKeyLXPXNGZNNFOBFQ-LFYBBSHMSA-N
XLogP5.55
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.14
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 5372898) is (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccc(C(F)(F)F)cc1)c1cc(Cl)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is LXPXNGZNNFOBFQ-LFYBBSHMSA-N. The full InChI is InChI=1S/C16H8Cl2F3NO4/c17-10-6-11(14(22(25)26)13(18)7-10)12(15(23)24)5-8-1-3-9(4-2-8)16(19,20)21/h1-7H,(H,23,24)/b12-5+.
What are the key properties of (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 406.14 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(3,5-dichloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5372898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).