(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

C16H13NO4 — CID 112721309

IUPAC(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C16H13NO4/c1-11-5-7-13(8-6-11)15(16(18)19)10-12-3-2-4-14(9-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyZTBYWYKTYWBSQT-GDNBJRDFSA-N
MW283.28 g/mol
LogP3.53
Rot. Bonds4

About (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid

(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (PubChem CID 112721309) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
PubChem CID112721309
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
SMILESCc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1
InChIInChI=1S/C16H13NO4/c1-11-5-7-13(8-6-11)15(16(18)19)10-12-3-2-4-14(9-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-
InChIKeyZTBYWYKTYWBSQT-GDNBJRDFSA-N
XLogP3.53
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 53.53
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-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319
(Z)-2-(2,5-dimethylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721311
(E)-3-(3-nitrophenyl)-2-(4-nitrophenyl)prop-2-enamide
CID 5373272
(Z)-3-(3-fluorophenyl)-2-(4-methylphenyl)prop-2-enoic acid
CID 83952437
3-(3-nitrophenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 3291683
(Z)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 7407189
2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-en-1-one
CID 3811059
1-[(E)-2-[4-[(E)-2-(4-methylphenyl)ethenyl]phenyl]ethenyl]-3-nitrobenzene
CID 23386675
(Z)-2-(4-methylphenyl)-3-(3-propan-2-yloxyphenyl)prop-2-enoic acid
CID 83952197
N-[(E)-3-(4-bromoanilino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2274339
(E)-N-(4-chloro-2-methylphenyl)-3-(3-nitrophenyl)-2-phenylprop-2-enamide
CID 2276931
1-[(Z)-2-iodoprop-1-enyl]-3-nitrobenzene
CID 11822354

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid (CID 112721309) is (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is Cc1ccc(/C(=C/c2cccc([N+](=O)[O-])c2)C(=O)O)cc1.
What is the InChIKey of (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
The InChIKey is ZTBYWYKTYWBSQT-GDNBJRDFSA-N. The full InChI is InChI=1S/C16H13NO4/c1-11-5-7-13(8-6-11)15(16(18)19)10-12-3-2-4-14(9-12)17(20)21/h2-10H,1H3,(H,18,19)/b15-10-.
What are the key properties of (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid has a molecular weight of 283.28 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112721309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).