(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

C16H9ClF3NO4 — CID 5370433

IUPAC(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClF3NO4/c17-11-5-6-14(21(24)25)12(8-11)13(15(22)23)7-9-1-3-10(4-2-9)16(18,19)20/h1-8H,(H,22,23)/b13-7-
InChIKeyDVIKIAUPIRDQKX-QPEQYQDCSA-N
MW371.70 g/mol
LogP4.89
Rot. Bonds4

About (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid

(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (PubChem CID 5370433) has the molecular formula C16H9ClF3NO4 and a molecular weight of 371.70 g/mol. Its IUPAC name is (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
PubChem CID5370433
Molecular FormulaC16H9ClF3NO4
Molecular Weight371.70 g/mol
Exact Mass371.02
IUPAC Name(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H9ClF3NO4/c17-11-5-6-14(21(24)25)12(8-11)13(15(22)23)7-9-1-3-10(4-2-9)16(18,19)20/h1-8H,(H,22,23)/b13-7-
InChIKeyDVIKIAUPIRDQKX-QPEQYQDCSA-N
XLogP4.89
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.70
LogP ≤ 54.89
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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Related Compounds

5-chloro-2-nitro-N-[4-(trifluoromethyl)phenyl]benzamide
CID 2684275
1,3,5-trichloro-2-[2-nitro-5-(trifluoromethyl)phenyl]benzene
CID 134621035
(Z)-2-phenyl-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 43244487
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid
CID 69108169
2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
CID 69448159
3-bromo-1-[2-nitro-5-(trifluoromethyl)phenyl]propan-1-one
CID 134624624
5-chloro-2-nitro-N-phenylbenzamide
CID 4135938
5-chloro-N,N-dimethyl-2-nitrobenzamide;5-chloro-2-nitrobenzoic acid
CID 160700642
(5-chloro-2-nitrophenyl)-[2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-4,5-dihydroimidazol-1-yl]methanone
CID 4065405
(Z)-3-(5-chloro-2-nitrophenyl)-2-(3-chlorophenyl)prop-2-enoic acid
CID 5372543
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid (CID 5370433) is (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(C(F)(F)F)cc1)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
The InChIKey is DVIKIAUPIRDQKX-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H9ClF3NO4/c17-11-5-6-14(21(24)25)12(8-11)13(15(22)23)7-9-1-3-10(4-2-9)16(18,19)20/h1-8H,(H,22,23)/b13-7-.
What are the key properties of (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid?
(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid has a molecular weight of 371.70 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 5370433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).