[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

C17H15NO6 — CID 57486654

IUPAC[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO6/c1-22-15-7-2-13(3-8-15)6-11-17(19)24-16-9-4-14(5-10-16)12-23-18(20)21/h2-11H,12H2,1H3/b11-6+
InChIKeyJDUAJFSGVMXFAY-IZZDOVSWSA-N
MW329.31 g/mol
LogP3.02
Rot. Bonds7

About [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate

[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 57486654) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID57486654
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1
InChIInChI=1S/C17H15NO6/c1-22-15-7-2-13(3-8-15)6-11-17(19)24-16-9-4-14(5-10-16)12-23-18(20)21/h2-11H,12H2,1H3/b11-6+
InChIKeyJDUAJFSGVMXFAY-IZZDOVSWSA-N
XLogP3.02
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'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

(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
[4-[(E)-3-[(4-nitrophenyl)methoxy]-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 132584465
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
[4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methyl 2,2-dimethylbutanoate
CID 153307234
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
(4-methoxyphenyl)methyl 3-(4-formylphenyl)prop-2-enoate
CID 86758303
[3-(nitrooxymethyl)phenyl] (E)-3-phenylprop-2-enoate
CID 11266534
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-phenylphenyl)methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7872590
(4-cyanophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 4117354

Frequently Asked Questions

What is the IUPAC name of [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 57486654) is [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2ccc(CO[N+](=O)[O-])cc2)cc1.
What is the InChIKey of [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is JDUAJFSGVMXFAY-IZZDOVSWSA-N. The full InChI is InChI=1S/C17H15NO6/c1-22-15-7-2-13(3-8-15)6-11-17(19)24-16-9-4-14(5-10-16)12-23-18(20)21/h2-11H,12H2,1H3/b11-6+.
What are the key properties of [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 329.31 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 57486654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).