prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate

C18H17NO5 — CID 70498860

IUPACprop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
SMILESC=CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(Oc2ccccc2)c1
InChIInChI=1S/C18H17NO5/c1-3-11-23-18(20)13(2)14-9-10-16(19(21)22)17(12-14)24-15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3
InChIKeyOVYVRSWSKFHODD-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.22
Rot. Bonds7

About prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate

prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate (PubChem CID 70498860) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
PubChem CID70498860
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Nameprop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate
SMILESC=CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(Oc2ccccc2)c1
InChIInChI=1S/C18H17NO5/c1-3-11-23-18(20)13(2)14-9-10-16(19(21)22)17(12-14)24-15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3
InChIKeyOVYVRSWSKFHODD-UHFFFAOYSA-N
XLogP4.22
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

prop-2-enyl 2-(2-nitrophenyl)propanoate
CID 101449684
1-[aziridin-1-yl-[1-(4-nitro-3-phenoxyphenyl)ethoxy]phosphoryl]aziridine
CID 134258940
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
1-[4-[5-[1-[bis(aziridin-1-yl)phosphoryloxy]ethyl]-2-nitrophenoxy]phenyl]-2-phenylpropan-1-one
CID 171449710
1,2-dimethyl-4-nitro-5-phenoxybenzene
CID 12887119
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
(1S)-1-[4-(5-chloro-2-nitrophenoxy)phenyl]ethanol
CID 63374746
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
ethyl 2-(3-cyano-4-nitrophenyl)propanoate
CID 121011293
2-(3-nitro-4-prop-2-enoxyphenyl)butanoic acid
CID 21444174
[nitro(phenyl)methyl] prop-2-enyl carbonate
CID 87148469
1-(5-methoxy-2-nitro-4-phenoxyphenyl)ethanone
CID 91416807

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate?
The IUPAC name of prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate (CID 70498860) is prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate.
What is the SMILES notation for prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate?
The canonical SMILES for prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate is C=CCOC(=O)C(C)c1ccc([N+](=O)[O-])c(Oc2ccccc2)c1.
What is the InChIKey of prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate?
The InChIKey is OVYVRSWSKFHODD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-3-11-23-18(20)13(2)14-9-10-16(19(21)22)17(12-14)24-15-7-5-4-6-8-15/h3-10,12-13H,1,11H2,2H3.
What are the key properties of prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate?
prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate has a molecular weight of 327.34 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(4-nitro-3-phenoxyphenyl)propanoate is sourced from PubChem (CID 70498860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).