(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

C17H15NO4 — CID 112721311

IUPAC(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C17H15NO4/c1-11-6-7-12(2)15(8-11)16(17(19)20)10-13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,19,20)/b16-10-
InChIKeyAZSDYKBPWFQJJM-YBEGLDIGSA-N
MW297.31 g/mol
LogP3.84
Rot. Bonds4

About (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 112721311) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID112721311
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(C)c(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C17H15NO4/c1-11-6-7-12(2)15(8-11)16(17(19)20)10-13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,19,20)/b16-10-
InChIKeyAZSDYKBPWFQJJM-YBEGLDIGSA-N
XLogP3.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.84
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

(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721309
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
(Z)-2-(2,4-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 112721174
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
2-(1H-indol-3-yl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 4279269
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 2567389
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(Z)-2-(2,5-dimethylphenyl)-3-(2-methylphenyl)prop-2-enoic acid
CID 83954371
1-(3-nitrophenyl)prop-1-en-2-yl acetate
CID 131853460
(Z)-2-(2,4-dimethylphenyl)-3-(3-fluorophenyl)prop-2-enoic acid
CID 83952415
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (CID 112721311) is (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is Cc1ccc(C)c(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)c1.
What is the InChIKey of (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is AZSDYKBPWFQJJM-YBEGLDIGSA-N. The full InChI is InChI=1S/C17H15NO4/c1-11-6-7-12(2)15(8-11)16(17(19)20)10-13-4-3-5-14(9-13)18(21)22/h3-10H,1-2H3,(H,19,20)/b16-10-.
What are the key properties of (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 297.31 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112721311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).