[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

C19H19NO6 — CID 59407321

IUPAC[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCc1ccc(CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6/c21-18-10-7-16(8-11-18)9-12-19(22)25-14-17-5-3-15(4-6-17)2-1-13-26-20(23)24/h3-12,21H,1-2,13-14H2/b12-9+
InChIKeyWWZXXCVSZVOFDS-FMIVXFBMSA-N
MW357.36 g/mol
LogP3.29
Rot. Bonds9

About [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate

[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (PubChem CID 59407321) has the molecular formula C19H19NO6 and a molecular weight of 357.36 g/mol. Its IUPAC name is [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
PubChem CID59407321
Molecular FormulaC19H19NO6
Molecular Weight357.36 g/mol
Exact Mass357.12
IUPAC Name[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)cc1)OCc1ccc(CCCO[N+](=O)[O-])cc1
InChIInChI=1S/C19H19NO6/c21-18-10-7-16(8-11-18)9-12-19(22)25-14-17-5-3-15(4-6-17)2-1-13-26-20(23)24/h3-12,21H,1-2,13-14H2/b12-9+
InChIKeyWWZXXCVSZVOFDS-FMIVXFBMSA-N
XLogP3.29
TPSA98.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-nitrooxypropyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407362
(4-chlorophenyl)methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 14204374
[4-(3-nitrooxypropyl)piperazin-1-yl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 59407374
hydroxymethyl (E)-3-(4-hydroxyphenyl)prop-2-enoate
CID 134285367
methyl 4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxymethyl]benzoate
CID 2367094
[4-[3-(3-nitrophenyl)prop-2-enoyloxymethyl]phenyl]methyl 3-(3-nitrophenyl)prop-2-enoate
CID 4573484
4-[(E)-3-(4-nitrophenyl)prop-2-enoyl]oxybutyl (Z)-3-(4-nitrophenyl)prop-2-enoate
CID 54608364
[4-(nitrooxymethyl)phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 57486654
hexacosyl 3-(4-hydroxyphenyl)prop-2-enoate
CID 516554
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxyacetic acid
CID 101219702
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118

Frequently Asked Questions

What is the IUPAC name of [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate (CID 59407321) is [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)cc1)OCc1ccc(CCCO[N+](=O)[O-])cc1.
What is the InChIKey of [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
The InChIKey is WWZXXCVSZVOFDS-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H19NO6/c21-18-10-7-16(8-11-18)9-12-19(22)25-14-17-5-3-15(4-6-17)2-1-13-26-20(23)24/h3-12,21H,1-2,13-14H2/b12-9+.
What are the key properties of [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate?
[4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate has a molecular weight of 357.36 g/mol, XLogP of 3.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-nitrooxypropyl)phenyl]methyl (E)-3-(4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 59407321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).