[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

C23H32N2O6 — CID 58989116

IUPAC[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCN(CC)c1ccc2c(COC(=O)CCCNC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H32N2O6/c1-6-25(7-2)17-10-11-18-16(13-21(27)30-19(18)14-17)15-29-20(26)9-8-12-24-22(28)31-23(3,4)5/h10-11,13-14H,6-9,12,15H2,1-5H3,(H,24,28)
InChIKeyCVGQOCPJVPTOHD-UHFFFAOYSA-N
MW432.52 g/mol
LogP3.99
Rot. Bonds9

About [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate

[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (PubChem CID 58989116) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.

Molecular Properties

Compound Name[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
PubChem CID58989116
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Name[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
SMILESCCN(CC)c1ccc2c(COC(=O)CCCNC(=O)OC(C)(C)C)cc(=O)oc2c1
InChIInChI=1S/C23H32N2O6/c1-6-25(7-2)17-10-11-18-16(13-21(27)30-19(18)14-17)15-29-20(26)9-8-12-24-22(28)31-23(3,4)5/h10-11,13-14H,6-9,12,15H2,1-5H3,(H,24,28)
InChIKeyCVGQOCPJVPTOHD-UHFFFAOYSA-N
XLogP3.99
TPSA98.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(7-ethyl-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947250
[7-(ethoxycarbonylamino)-2-oxochromen-4-yl]methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 55405594
tert-butyl N-[2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]ethyl]carbamate
CID 86625974
(5-fluoro-2-methoxyphenyl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8948709
(7-methoxy-2-oxochromen-4-yl)methyl 4-hydroxybutanoate
CID 10565549
(7-hydroxy-2-oxochromen-4-yl)methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646970
(7-bromo-2-oxochromen-4-yl)methyl 4-[(4-chlorobenzoyl)amino]butanoate
CID 30398870
(7-bromo-2-oxochromen-4-yl)methyl 3-[(4-tert-butylbenzoyl)amino]propanoate
CID 30421508
methyl 4-[7-(dimethylamino)-2-oxochromen-4-yl]butanoate
CID 15290788
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(diethylamino)benzoate
CID 3880003
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947401
6-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 146446961

Frequently Asked Questions

What is the IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The IUPAC name of [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate (CID 58989116) is [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate.
What is the SMILES notation for [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The canonical SMILES for [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is CCN(CC)c1ccc2c(COC(=O)CCCNC(=O)OC(C)(C)C)cc(=O)oc2c1.
What is the InChIKey of [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
The InChIKey is CVGQOCPJVPTOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-6-25(7-2)17-10-11-18-16(13-21(27)30-19(18)14-17)15-29-20(26)9-8-12-24-22(28)31-23(3,4)5/h10-11,13-14H,6-9,12,15H2,1-5H3,(H,24,28).
What are the key properties of [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate?
[7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate has a molecular weight of 432.52 g/mol, XLogP of 3.99, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(diethylamino)-2-oxochromen-4-yl]methyl 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate is sourced from PubChem (CID 58989116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).