benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate

C18H17NO7 — CID 146628720

IUPACbenzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
SMILESO=C(CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C18H17NO7/c20-17(25-13-14-5-2-1-3-6-14)7-4-12-24-18(21)26-16-10-8-15(9-11-16)19(22)23/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyDPSGNBNEPSWJLG-UHFFFAOYSA-N
MW359.33 g/mol
LogP3.63
Rot. Bonds8

About benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate

benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate (PubChem CID 146628720) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate.

Molecular Properties

Compound Namebenzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
PubChem CID146628720
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Namebenzyl 4-(4-nitrophenoxy)carbonyloxybutanoate
SMILESO=C(CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1
InChIInChI=1S/C18H17NO7/c20-17(25-13-14-5-2-1-3-6-14)7-4-12-24-18(21)26-16-10-8-15(9-11-16)19(22)23/h1-3,5-6,8-11H,4,7,12-13H2
InChIKeyDPSGNBNEPSWJLG-UHFFFAOYSA-N
XLogP3.63
TPSA104.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
[4-[(4-nitrophenoxy)carbonyloxymethyl]phenyl] benzoate
CID 155140389
benzyl 2-methyl-3-(4-nitrophenoxy)carbonyloxy-2-[(4-nitrophenoxy)carbonyloxymethyl]propanoate
CID 169049067
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
2-[3-(4-nitrophenoxy)carbonyloxypropoxy]acetic acid
CID 174240144
decyl (4-nitrophenyl) carbonate
CID 139808256
(4-nitrophenyl) 4-(4-nitrophenoxy)butanoate
CID 14661644
(4-nitrophenyl) pent-4-enyl carbonate
CID 67441110
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
[(Z)-pent-2-enyl] 4-[2-[2-(4-nitrophenoxy)carbonyloxyethoxy]ethoxy]butanoate
CID 158534822
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The IUPAC name of benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate (CID 146628720) is benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate.
What is the SMILES notation for benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The canonical SMILES for benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate is O=C(CCCOC(=O)Oc1ccc([N+](=O)[O-])cc1)OCc1ccccc1.
What is the InChIKey of benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
The InChIKey is DPSGNBNEPSWJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c20-17(25-13-14-5-2-1-3-6-14)7-4-12-24-18(21)26-16-10-8-15(9-11-16)19(22)23/h1-3,5-6,8-11H,4,7,12-13H2.
What are the key properties of benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate?
benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate has a molecular weight of 359.33 g/mol, XLogP of 3.63, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-nitrophenoxy)carbonyloxybutanoate is sourced from PubChem (CID 146628720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).