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

C19H19NO5 — CID 19220605

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C19H19NO5/c1-14-3-5-15(6-4-14)8-10-19(21)25-17-9-7-16(11-12-20(22)23)13-18(17)24-2/h3-7,9,11-13H,8,10H2,1-2H3/b12-11+
InChIKeyCPGUEBBHOFHNSA-VAWYXSNFSA-N
MW341.36 g/mol
LogP3.79
Rot. Bonds7

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

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate (PubChem CID 19220605) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
PubChem CID19220605
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C)cc1
InChIInChI=1S/C19H19NO5/c1-14-3-5-15(6-4-14)8-10-19(21)25-17-9-7-16(11-12-20(22)23)13-18(17)24-2/h3-7,9,11-13H,8,10H2,1-2H3/b12-11+
InChIKeyCPGUEBBHOFHNSA-VAWYXSNFSA-N
XLogP3.79
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 53.79
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-propan-2-ylphenyl)propanoate
CID 19221605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-ethoxyphenyl)propanoate
CID 19226161
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(3,5-dimethylphenoxy)acetate
CID 19170392
(4-ethyl-2-methoxyphenyl) 3-(4-methylphenyl)propanoate
CID 176892680
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-(2-bromo-4-chloro-3,5-dimethylphenoxy)butanoate
CID 19206078
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
CID 1406543
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(2-ethoxyphenoxy)acetate
CID 19177569

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate (CID 19220605) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)CCc1ccc(C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate?
The InChIKey is CPGUEBBHOFHNSA-VAWYXSNFSA-N. The full InChI is InChI=1S/C19H19NO5/c1-14-3-5-15(6-4-14)8-10-19(21)25-17-9-7-16(11-12-20(22)23)13-18(17)24-2/h3-7,9,11-13H,8,10H2,1-2H3/b12-11+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate has a molecular weight of 341.36 g/mol, XLogP of 3.79, 7 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-methylphenyl)propanoate is sourced from PubChem (CID 19220605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).