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

C18H17NO5 — CID 112720828

IUPAC(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c(C)c1
InChIInChI=1S/C18H17NO5/c1-11-4-5-13(10-17(11)19(22)23)9-16(18(20)21)15-7-6-14(24-3)8-12(15)2/h4-10H,1-3H3,(H,20,21)/b16-9-
InChIKeyODLDLMDATJZLAZ-SXGWCWSVSA-N
MW327.34 g/mol
LogP3.85
Rot. Bonds5

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

(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (PubChem CID 112720828) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
PubChem CID112720828
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
SMILESCOc1ccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c(C)c1
InChIInChI=1S/C18H17NO5/c1-11-4-5-13(10-17(11)19(22)23)9-16(18(20)21)15-7-6-14(24-3)8-12(15)2/h4-10H,1-3H3,(H,20,21)/b16-9-
InChIKeyODLDLMDATJZLAZ-SXGWCWSVSA-N
XLogP3.85
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 53.85
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)-2-(3-methoxyphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 112720819
(Z)-3-(4-fluorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83955695
(Z)-2-(4-methoxy-2-methylphenyl)-3-pyridin-4-ylprop-2-enoic acid
CID 83956040
(Z)-2-(2,4-dimethylphenyl)-3-(4-methoxyphenyl)prop-2-enoic acid
CID 83950888
(Z)-2-(4-methoxy-2-methylphenyl)-3-(3-methylthiophen-2-yl)prop-2-enoic acid
CID 83951656
2-fluoro-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid
CID 79726472
(Z)-3-(4-chloro-3-nitrophenyl)-2-(3-methoxyphenyl)prop-2-enoic acid
CID 112721120
(Z)-2-(2,4-dimethylphenyl)-3-(4-nitrophenyl)prop-2-enoic acid
CID 112721174
(Z)-2-(4-methoxy-2-methylphenyl)-3-thiophen-2-ylprop-2-enoic acid
CID 83951576
(Z)-3-(2,4-dichlorophenyl)-2-(4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 83954749
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250
(Z)-2-(2,5-dimethylphenyl)-3-(3-methoxyphenyl)prop-2-enoic acid
CID 83955419

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The IUPAC name of (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid (CID 112720828) is (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is COc1ccc(/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C(=O)O)c(C)c1.
What is the InChIKey of (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
The InChIKey is ODLDLMDATJZLAZ-SXGWCWSVSA-N. The full InChI is InChI=1S/C18H17NO5/c1-11-4-5-13(10-17(11)19(22)23)9-16(18(20)21)15-7-6-14(24-3)8-12(15)2/h4-10H,1-3H3,(H,20,21)/b16-9-.
What are the key properties of (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid?
(Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid has a molecular weight of 327.34 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-methoxy-2-methylphenyl)-3-(4-methyl-3-nitrophenyl)prop-2-enoic acid is sourced from PubChem (CID 112720828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).