2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid

C17H10F3NO6 — CID 69108169

IUPAC2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H10F3NO6/c18-17(19,20)12-4-1-9(2-5-12)10-3-6-14(21(26)27)11(7-10)8-13(15(22)23)16(24)25/h1-8H,(H,22,23)(H,24,25)
InChIKeyXVCDFZYXYQYTOO-UHFFFAOYSA-N
MW381.26 g/mol
LogP3.83
Rot. Bonds5

About 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid

2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid (PubChem CID 69108169) has the molecular formula C17H10F3NO6 and a molecular weight of 381.26 g/mol. Its IUPAC name is 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid.

Molecular Properties

Compound Name2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid
PubChem CID69108169
Molecular FormulaC17H10F3NO6
Molecular Weight381.26 g/mol
Exact Mass381.05
IUPAC Name2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid
SMILESO=C(O)C(=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)O
InChIInChI=1S/C17H10F3NO6/c18-17(19,20)12-4-1-9(2-5-12)10-3-6-14(21(26)27)11(7-10)8-13(15(22)23)16(24)25/h1-8H,(H,22,23)(H,24,25)
InChIKeyXVCDFZYXYQYTOO-UHFFFAOYSA-N
XLogP3.83
TPSA117.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.26
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5370433
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
2-nitro-1-[(E)-2-phenylethenyl]-4-(trifluoromethyl)benzene
CID 171364975
diethyl 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methyl]propanedioate
CID 86621669
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-nitro-4-[4-(trifluoromethyl)phenyl]phenyl]carbamate
CID 168792242
2-nitro-5-(4-nitrophenyl)benzaldehyde
CID 178001755
(NZ)-N-[[2-nitro-5-[4-(trifluoromethyl)phenoxy]phenyl]methylidene]hydroxylamine
CID 88726783
diethyl 2-[(5-fluoro-2-nitrophenyl)methylidene]propanedioate
CID 139910654
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 2684287
1-nitro-2-[4-(trifluoromethyl)phenyl]benzene
CID 22625277
methyl 3-nitro-5-[4-(trifluoromethyl)phenyl]benzoate
CID 134630376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid?
The IUPAC name of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid (CID 69108169) is 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid.
What is the SMILES notation for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid?
The canonical SMILES for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid is O=C(O)C(=Cc1cc(-c2ccc(C(F)(F)F)cc2)ccc1[N+](=O)[O-])C(=O)O.
What is the InChIKey of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid?
The InChIKey is XVCDFZYXYQYTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO6/c18-17(19,20)12-4-1-9(2-5-12)10-3-6-14(21(26)27)11(7-10)8-13(15(22)23)16(24)25/h1-8H,(H,22,23)(H,24,25).
What are the key properties of 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid?
2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid has a molecular weight of 381.26 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-nitro-5-[4-(trifluoromethyl)phenyl]phenyl]methylidene]propanedioic acid is sourced from PubChem (CID 69108169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).