(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid

C17H15NO5 — CID 112720819

IUPAC(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCOc1cccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-11-6-7-12(9-16(11)18(21)22)8-15(17(19)20)13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20)/b15-8-
InChIKeyQJJQSBHQEYAMJW-NVNXTCNLSA-N
MW313.31 g/mol
LogP3.54
Rot. Bonds5

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

(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (PubChem CID 112720819) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
PubChem CID112720819
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCOc1cccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c1
InChIInChI=1S/C17H15NO5/c1-11-6-7-12(9-16(11)18(21)22)8-15(17(19)20)13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20)/b15-8-
InChIKeyQJJQSBHQEYAMJW-NVNXTCNLSA-N
XLogP3.54
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.54
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

(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720828
(E)-2,3-bis(3-methoxyphenyl)prop-2-enoic acid
CID 13378251
(Z)-3-(4-hydroxyphenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 83950730
2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 3-methoxybenzoate
CID 7985964
(Z)-2-[3-[(Z)-1-carboxy-2-(2-nitrophenyl)ethenyl]phenyl]-3-(2-nitrophenyl)prop-2-enoic acid
CID 95564604
(E)-3-(4-hydroxy-3-nitrophenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 6214615
(Z)-3-(4-ethoxy-3-nitrophenyl)-2-(3-fluoro-4-methylphenyl)prop-2-enoic acid
CID 112720633
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419
N-[(Z)-(3-methoxyphenyl)methylideneamino]-4-methyl-3-nitrobenzamide
CID 6082995
(Z)-2-(3-fluoro-4-methylphenyl)-3-(3-nitrophenyl)prop-2-enoic acid
CID 112721319

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (CID 112720819) is (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is COc1cccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c1.
What is the InChIKey of (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is QJJQSBHQEYAMJW-NVNXTCNLSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11-6-7-12(9-16(11)18(21)22)8-15(17(19)20)13-4-3-5-14(10-13)23-2/h3-10H,1-2H3,(H,19,20)/b15-8-.
What are the key properties of (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 313.31 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112720819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).