4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione

C25H31NO6 — CID 134985627

IUPAC4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
SMILESCCCOc1ccc(C(=O)CCC(CCC(=O)c2ccc(OCCC)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C25H31NO6/c1-3-17-31-22-11-5-19(6-12-22)24(27)15-9-21(26(29)30)10-16-25(28)20-7-13-23(14-8-20)32-18-4-2/h5-8,11-14,21H,3-4,9-10,15-18H2,1-2H3
InChIKeyJUHNPDFESSHADC-UHFFFAOYSA-N
MW441.52 g/mol
LogP5.54
Rot. Bonds15

About 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione

4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione (PubChem CID 134985627) has the molecular formula C25H31NO6 and a molecular weight of 441.52 g/mol. Its IUPAC name is 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione.

Molecular Properties

Compound Name4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
PubChem CID134985627
Molecular FormulaC25H31NO6
Molecular Weight441.52 g/mol
Exact Mass441.22
IUPAC Name4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione
SMILESCCCOc1ccc(C(=O)CCC(CCC(=O)c2ccc(OCCC)cc2)[N+](=O)[O-])cc1
InChIInChI=1S/C25H31NO6/c1-3-17-31-22-11-5-19(6-12-22)24(27)15-9-21(26(29)30)10-16-25(28)20-7-13-23(14-8-20)32-18-4-2/h5-8,11-14,21H,3-4,9-10,15-18H2,1-2H3
InChIKeyJUHNPDFESSHADC-UHFFFAOYSA-N
XLogP5.54
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.52
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-aminoethyl)-1-(4-propoxyphenyl)heptan-1-one
CID 116582867
3-ethoxy-1-(4-propoxyphenyl)propan-1-one
CID 105096969
1,2-bis(4-propoxyphenyl)ethanone
CID 58229205
3-(diethylamino)-1-(4-propoxyphenyl)propan-1-one
CID 3056738
butyl 4-oxo-4-(4-propoxyphenyl)butanoate
CID 60731121
ethyl 4-(3-nitrooctoxy)benzoate
CID 174337564
3-oxo-3-(4-propoxyphenyl)propanoic acid
CID 170886903
2-amino-1-(4-propoxyphenyl)ethanone;hydrochloride
CID 50988222
3-methyl-2-[[3-oxo-3-(4-propoxyphenyl)propyl]azaniumyl]butanoate
CID 3684260
N-butan-2-yl-4-oxo-4-(4-propoxyphenyl)butanamide
CID 78773838
1-(4-methylphenyl)-2-(4-propoxyphenyl)ethanone
CID 143603704
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651

Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione?
The IUPAC name of 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione (CID 134985627) is 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione.
What is the SMILES notation for 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione?
The canonical SMILES for 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione is CCCOc1ccc(C(=O)CCC(CCC(=O)c2ccc(OCCC)cc2)[N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione?
The InChIKey is JUHNPDFESSHADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO6/c1-3-17-31-22-11-5-19(6-12-22)24(27)15-9-21(26(29)30)10-16-25(28)20-7-13-23(14-8-20)32-18-4-2/h5-8,11-14,21H,3-4,9-10,15-18H2,1-2H3.
What are the key properties of 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione?
4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione has a molecular weight of 441.52 g/mol, XLogP of 5.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,7-bis(4-propoxyphenyl)heptane-1,7-dione is sourced from PubChem (CID 134985627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).