3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid

C17H15NO5 — CID 70504973

IUPAC3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESCOc1c(C=Cc2ccc([N+](=O)[O-])cc2)ccc(C(=O)O)c1C
InChIInChI=1S/C17H15NO5/c1-11-15(17(19)20)10-7-13(16(11)23-2)6-3-12-4-8-14(9-5-12)18(21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyGZCBDFVUCQQSIF-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.78
Rot. Bonds5

About 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid

3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid (PubChem CID 70504973) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
PubChem CID70504973
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid
SMILESCOc1c(C=Cc2ccc([N+](=O)[O-])cc2)ccc(C(=O)O)c1C
InChIInChI=1S/C17H15NO5/c1-11-15(17(19)20)10-7-13(16(11)23-2)6-3-12-4-8-14(9-5-12)18(21)22/h3-10H,1-2H3,(H,19,20)
InChIKeyGZCBDFVUCQQSIF-UHFFFAOYSA-N
XLogP3.78
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 ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1,3,5-trimethoxy-2,4,6-tris[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 15542576
2-[(E)-2-(4-hydroxyphenyl)ethenyl]-5-nitrobenzoic acid
CID 134974450
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
2-[(E)-2-(4-chlorophenyl)ethenyl]-5-nitrobenzoic acid
CID 134086634
1,2,3-trimethoxy-5-[(Z)-2-(4-nitrophenyl)ethenyl]benzene
CID 14256048
2,4-dimethoxy-1-[(E)-2-(4-nitrophenyl)ethenyl]benzene
CID 6000919
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-[(E)-2-[4-(1,2,2-triphenylethenyl)phenyl]ethenyl]benzene
CID 122387900
1-[(E)-2-(4-nitrophenyl)ethenyl]-4-(1,2,2-triphenylethenyl)benzene
CID 122387898
2-methoxy-1-methyl-3-nitro-4-(2-phenylethenyl)benzene
CID 139827300
ethyl 4-nitro-2-(2-phenylethenyl)benzoate
CID 70188435
ethyl 4-nitro-2-[(E)-2-phenylethenyl]benzoate
CID 21190867

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The IUPAC name of 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid (CID 70504973) is 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid.
What is the SMILES notation for 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The canonical SMILES for 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid is COc1c(C=Cc2ccc([N+](=O)[O-])cc2)ccc(C(=O)O)c1C.
What is the InChIKey of 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid?
The InChIKey is GZCBDFVUCQQSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-11-15(17(19)20)10-7-13(16(11)23-2)6-3-12-4-8-14(9-5-12)18(21)22/h3-10H,1-2H3,(H,19,20).
What are the key properties of 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid?
3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid has a molecular weight of 313.31 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-methyl-4-[2-(4-nitrophenyl)ethenyl]benzoic acid is sourced from PubChem (CID 70504973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).