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

C20H21NO6 — CID 19226161

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H21NO6/c1-3-26-17-8-4-15(5-9-17)7-11-20(22)27-18-10-6-16(12-13-21(23)24)14-19(18)25-2/h4-6,8-10,12-14H,3,7,11H2,1-2H3/b13-12+
InChIKeyKMIHKMSKRWWFNI-OUKQBFOZSA-N
MW371.39 g/mol
LogP3.88
Rot. Bonds9

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

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate (PubChem CID 19226161) has the molecular formula C20H21NO6 and a molecular weight of 371.39 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
PubChem CID19226161
Molecular FormulaC20H21NO6
Molecular Weight371.39 g/mol
Exact Mass371.14
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
SMILESCCOc1ccc(CCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1
InChIInChI=1S/C20H21NO6/c1-3-26-17-8-4-15(5-9-17)7-11-20(22)27-18-10-6-16(12-13-21(23)24)14-19(18)25-2/h4-6,8-10,12-14H,3,7,11H2,1-2H3/b13-12+
InChIKeyKMIHKMSKRWWFNI-OUKQBFOZSA-N
XLogP3.88
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propan-2-ylphenyl)propanoate
CID 19221605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
1-methoxy-2-[(4-methoxyphenyl)methoxy]-4-[(E)-2-nitroethenyl]benzene
CID 10946993
[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] 4-propan-2-ylbenzoate
CID 1406543

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate (CID 19226161) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate is CCOc1ccc(CCC(=O)Oc2ccc(/C=C/[N+](=O)[O-])cc2OC)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate?
The InChIKey is KMIHKMSKRWWFNI-OUKQBFOZSA-N. The full InChI is InChI=1S/C20H21NO6/c1-3-26-17-8-4-15(5-9-17)7-11-20(22)27-18-10-6-16(12-13-21(23)24)14-19(18)25-2/h4-6,8-10,12-14H,3,7,11H2,1-2H3/b13-12+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate has a molecular weight of 371.39 g/mol, XLogP of 3.88, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate is sourced from PubChem (CID 19226161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).