3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate

C23H24N2O7 — CID 164804481

IUPAC3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate
SMILESCCN(CC)c1ccc2c(CCCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O7/c1-3-24(4-2)18-9-12-20-16(14-22(26)32-21(20)15-18)6-5-13-30-23(27)31-19-10-7-17(8-11-19)25(28)29/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyWHNHXKABJRIPEN-UHFFFAOYSA-N
MW440.45 g/mol
LogP4.70
Rot. Bonds9

About 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate

3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate (PubChem CID 164804481) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate
PubChem CID164804481
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate
SMILESCCN(CC)c1ccc2c(CCCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1
InChIInChI=1S/C23H24N2O7/c1-3-24(4-2)18-9-12-20-16(14-22(26)32-21(20)15-18)6-5-13-30-23(27)31-19-10-7-17(8-11-19)25(28)29/h7-12,14-15H,3-6,13H2,1-2H3
InChIKeyWHNHXKABJRIPEN-UHFFFAOYSA-N
XLogP4.70
TPSA112.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

decyl (4-nitrophenyl) carbonate
CID 139808256
methyl 3-[3-[[3-[7-(diethylamino)-2-oxochromen-4-yl]propoxycarbonylamino]methyl]phenyl]propanoate
CID 164804467
2-(diethylamino)ethyl (4-nitrophenyl) carbonate
CID 23330309
3-chloropropyl (4-nitrophenyl) carbonate
CID 135299178
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
(4-nitrophenyl) 5,5,5-trifluoropentyl carbonate
CID 138719950
(4-ethyl-2-oxochromen-7-yl) 3-nitrobenzoate
CID 7925901
pentyl 4-(4-nitrophenoxy)carbonyloxybutanoate
CID 11186821
(4-nitrophenyl) 3-[(2,2,2-trifluoroacetyl)amino]propyl carbonate
CID 20535059
7-[2-(3-nitrophenyl)-2-oxoethoxy]-4-propylchromen-2-one
CID 40544845
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
[4-[hydroxy(methyl)amino]-2-methylphenyl]methyl (4-nitrophenyl) carbonate
CID 178080051

Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate?
The IUPAC name of 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate (CID 164804481) is 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate.
What is the SMILES notation for 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate?
The canonical SMILES for 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate is CCN(CC)c1ccc2c(CCCOC(=O)Oc3ccc([N+](=O)[O-])cc3)cc(=O)oc2c1.
What is the InChIKey of 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate?
The InChIKey is WHNHXKABJRIPEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-3-24(4-2)18-9-12-20-16(14-22(26)32-21(20)15-18)6-5-13-30-23(27)31-19-10-7-17(8-11-19)25(28)29/h7-12,14-15H,3-6,13H2,1-2H3.
What are the key properties of 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate?
3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate has a molecular weight of 440.45 g/mol, XLogP of 4.70, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(diethylamino)-2-oxochromen-4-yl]propyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 164804481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).