[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate

C21H23NO5 — CID 19221605

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-15(2)18-8-4-16(5-9-18)7-11-21(23)27-19-10-6-17(12-13-22(24)25)14-20(19)26-3/h4-6,8-10,12-15H,7,11H2,1-3H3/b13-12+
InChIKeyQJQXMLVGPTZAFX-OUKQBFOZSA-N
MW369.42 g/mol
LogP4.60
Rot. Bonds8

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate (PubChem CID 19221605) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
PubChem CID19221605
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C(C)C)cc1
InChIInChI=1S/C21H23NO5/c1-15(2)18-8-4-16(5-9-18)7-11-21(23)27-19-10-6-17(12-13-22(24)25)14-20(19)26-3/h4-6,8-10,12-15H,7,11H2,1-3H3/b13-12+
InChIKeyQJQXMLVGPTZAFX-OUKQBFOZSA-N
XLogP4.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
CID 19226161
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
methyl (E)-2-cyano-3-[3-methoxy-4-[3-(4-propan-2-ylphenyl)propanoyloxy]phenyl]prop-2-enoate
CID 19221609
(4-methoxy-2-nitrophenyl) 3-(4-propan-2-ylphenyl)propanoate
CID 55770633
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate (CID 19221605) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C(C)C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate?
The InChIKey is QJQXMLVGPTZAFX-OUKQBFOZSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(2)18-8-4-16(5-9-18)7-11-21(23)27-19-10-6-17(12-13-22(24)25)14-20(19)26-3/h4-6,8-10,12-15H,7,11H2,1-3H3/b13-12+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate has a molecular weight of 369.42 g/mol, XLogP of 4.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 19221605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).