2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid

C16H10F3NO5 — CID 69448159

IUPAC2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3NO5/c17-16(18,19)25-11-6-7-12(14(9-11)20(23)24)13(15(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,21,22)
InChIKeySLNJOQHBBLGZRZ-UHFFFAOYSA-N
MW353.25 g/mol
LogP4.12
Rot. Bonds5

About 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid

2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid (PubChem CID 69448159) has the molecular formula C16H10F3NO5 and a molecular weight of 353.25 g/mol. Its IUPAC name is 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid.

Molecular Properties

Compound Name2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
PubChem CID69448159
Molecular FormulaC16H10F3NO5
Molecular Weight353.25 g/mol
Exact Mass353.05
IUPAC Name2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid
SMILESO=C(O)C(=Cc1ccccc1)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H10F3NO5/c17-16(18,19)25-11-6-7-12(14(9-11)20(23)24)13(15(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,21,22)
InChIKeySLNJOQHBBLGZRZ-UHFFFAOYSA-N
XLogP4.12
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.25
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

2-chloro-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028738
2-bromo-1-[2-nitro-4-(trifluoromethoxy)phenyl]ethanone
CID 171028730
3-(4-bromophenyl)-2-(2-nitrophenyl)prop-2-enoic acid
CID 54296204
N-methyl-2-nitro-5-(trifluoromethoxy)benzamide
CID 157375550
2-hydroxy-2-[2-nitro-4-(trifluoromethoxy)phenyl]acetic acid
CID 134656084
2-nitro-5-(trifluoromethoxy)benzaldehyde
CID 162535108
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
(Z)-2-(5-chloro-2-nitrophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 5370433
2-nitro-1-[(E)-prop-1-enyl]-4-(trifluoromethoxy)benzene
CID 11817469
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720828
(E)-3-(2-nitrophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678296
[2-nitro-4-(trifluoromethoxy)phenyl]hydrazine
CID 118835724

Frequently Asked Questions

What is the IUPAC name of 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid?
The IUPAC name of 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid (CID 69448159) is 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid.
What is the SMILES notation for 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid?
The canonical SMILES for 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid is O=C(O)C(=Cc1ccccc1)c1ccc(OC(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid?
The InChIKey is SLNJOQHBBLGZRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10F3NO5/c17-16(18,19)25-11-6-7-12(14(9-11)20(23)24)13(15(21)22)8-10-4-2-1-3-5-10/h1-9H,(H,21,22).
What are the key properties of 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid?
2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid has a molecular weight of 353.25 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-nitro-4-(trifluoromethoxy)phenyl]-3-phenylprop-2-enoic acid is sourced from PubChem (CID 69448159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).