12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid

C26H37NO6 — CID 118604108

IUPAC12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)OCCCCCCCCCCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C26H37NO6/c1-3-27(4-2)21-16-15-20-18-22(26(31)33-23(20)19-21)25(30)32-17-13-11-9-7-5-6-8-10-12-14-24(28)29/h15-16,18-19H,3-14,17H2,1-2H3,(H,28,29)
InChIKeyZJNNRAVEXXOCOW-UHFFFAOYSA-N
MW459.58 g/mol
LogP5.78
Rot. Bonds16

About 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid

12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid (PubChem CID 118604108) has the molecular formula C26H37NO6 and a molecular weight of 459.58 g/mol. Its IUPAC name is 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid.

Molecular Properties

Compound Name12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
PubChem CID118604108
Molecular FormulaC26H37NO6
Molecular Weight459.58 g/mol
Exact Mass459.26
IUPAC Name12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid
SMILESCCN(CC)c1ccc2cc(C(=O)OCCCCCCCCCCCC(=O)O)c(=O)oc2c1
InChIInChI=1S/C26H37NO6/c1-3-27(4-2)21-16-15-20-18-22(26(31)33-23(20)19-21)25(30)32-17-13-11-9-7-5-6-8-10-12-14-24(28)29/h15-16,18-19H,3-14,17H2,1-2H3,(H,28,29)
InChIKeyZJNNRAVEXXOCOW-UHFFFAOYSA-N
XLogP5.78
TPSA97.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.58
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(diethylamino)-2-oxochromene-3-carboxylic acid
CID 87060588
[3-(2,2-dimethylpropanoyloxy)propylamino] 7-(diethylamino)-2-oxochromene-3-carboxylate
CID 146955476
heptadecyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10650819
docosyl 4-[7-(diethylamino)-2-oxochromen-3-yl]benzoate
CID 10699393
7-(diethylamino)-2-oxochromene-3-carbonyl iodide
CID 163528355
3-[3-(2-carboxyethoxy)-2-(2-carboxyethoxymethyl)-2-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]propoxy]propanoic acid
CID 87184011
6-[4-[7-(diethylamino)-2-oxochromen-3-yl]pyridin-1-ium-1-yl]hexanoic acid bromide
CID 135222076
4-[7-(diethylamino)-2-oxochromene-3-carbonyl]benzoic acid
CID 23510542
7-(diethylamino)-N-(2-methoxyethyl)-N-methyl-2-oxochromene-3-carboxamide
CID 54453751
4-[[7-(diethylamino)-2-oxochromene-3-carbonyl]amino]butyl dihydrogen phosphate
CID 25193373
7-(diethylamino)-N-[2-(hexanoylamino)ethyl]-2-oxochromene-3-carboxamide
CID 146294501
4-[[7-(diethylamino)-2-oxochromen-3-yl]amino]-4-oxobutanoic acid
CID 3243384

Frequently Asked Questions

What is the IUPAC name of 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid?
The IUPAC name of 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid (CID 118604108) is 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid.
What is the SMILES notation for 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid?
The canonical SMILES for 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid is CCN(CC)c1ccc2cc(C(=O)OCCCCCCCCCCCC(=O)O)c(=O)oc2c1.
What is the InChIKey of 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid?
The InChIKey is ZJNNRAVEXXOCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37NO6/c1-3-27(4-2)21-16-15-20-18-22(26(31)33-23(20)19-21)25(30)32-17-13-11-9-7-5-6-8-10-12-14-24(28)29/h15-16,18-19H,3-14,17H2,1-2H3,(H,28,29).
What are the key properties of 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid?
12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid has a molecular weight of 459.58 g/mol, XLogP of 5.78, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[7-(diethylamino)-2-oxochromene-3-carbonyl]oxydodecanoic acid is sourced from PubChem (CID 118604108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).