[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate

C19H19NO5 — CID 1406543

IUPAC[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19NO5/c1-13(2)15-5-7-16(8-6-15)19(21)25-17-9-4-14(10-11-20(22)23)12-18(17)24-3/h4-13H,1-3H3/b11-10+
InChIKeyRKIYVRJKEOCDMD-ZHACJKMWSA-N
MW341.36 g/mol
LogP4.29
Rot. Bonds6

About [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate

[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate (PubChem CID 1406543) 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] 4-propan-2-ylbenzoate.

Molecular Properties

Compound Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
PubChem CID1406543
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate
SMILESCOc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccc(C(C)C)cc1
InChIInChI=1S/C19H19NO5/c1-13(2)15-5-7-16(8-6-15)19(21)25-17-9-4-14(10-11-20(22)23)12-18(17)24-3/h4-13H,1-3H3/b11-10+
InChIKeyRKIYVRJKEOCDMD-ZHACJKMWSA-N
XLogP4.29
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 54.29
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] 3,5-dichlorobenzoate
CID 52949600
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-methylbenzoate
CID 19170376
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-methoxybenzoate
CID 19165949
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2,3,6-trichlorobenzoate
CID 19171038
1,2-dimethoxy-4-[(E)-2-nitroethenyl]benzene
CID 709688
[2-methoxy-5-(2-nitroethenyl)phenyl] acetate
CID 131865778
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-bromobenzoate
CID 1187427
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] pentanoate
CID 19184236
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 3-(4-methylphenyl)propanoate
CID 19220605
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 2-(4-chloro-2-methylphenoxy)propanoate
CID 19170834
[2-methoxy-4-(2-nitroethenyl)phenyl] 1-benzofuran-2-carboxylate
CID 718403

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate?
The IUPAC name of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate (CID 1406543) is [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate.
What is the SMILES notation for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate?
The canonical SMILES for [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate is COc1cc(/C=C/[N+](=O)[O-])ccc1OC(=O)c1ccc(C(C)C)cc1.
What is the InChIKey of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate?
The InChIKey is RKIYVRJKEOCDMD-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H19NO5/c1-13(2)15-5-7-16(8-6-15)19(21)25-17-9-4-14(10-11-20(22)23)12-18(17)24-3/h4-13H,1-3H3/b11-10+.
What are the key properties of [2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate?
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] 4-propan-2-ylbenzoate has a molecular weight of 341.36 g/mol, XLogP of 4.29, 6 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] 4-propan-2-ylbenzoate is sourced from PubChem (CID 1406543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).