4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one

C36H48N4O6 — CID 139179786

IUPAC4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
SMILESCCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12.CCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/2C18H24N2O3/c2*1-4-7-8-14-15-10-9-13(20(5-2)6-3)11-17(15)23-18(21)16(14)12-19-22/h2*9-12,22H,4-8H2,1-3H3/b2*19-12+
InChIKeyIXJONQAJQGUUQS-BDCIMSLLSA-N
MW632.80 g/mol
LogP7.58
Rot. Bonds14

About 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one

4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one (PubChem CID 139179786) has the molecular formula C36H48N4O6 and a molecular weight of 632.80 g/mol. Its IUPAC name is 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one.

Molecular Properties

Compound Name4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
PubChem CID139179786
Molecular FormulaC36H48N4O6
Molecular Weight632.80 g/mol
Exact Mass632.36
IUPAC Name4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
SMILESCCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12.CCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12
InChIInChI=1S/2C18H24N2O3/c2*1-4-7-8-14-15-10-9-13(20(5-2)6-3)11-17(15)23-18(21)16(14)12-19-22/h2*9-12,22H,4-8H2,1-3H3/b2*19-12+
InChIKeyIXJONQAJQGUUQS-BDCIMSLLSA-N
XLogP7.58
TPSA132.08 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.80
LogP ≤ 57.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 170986866
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
7-(diethylamino)-4-methyl-3-[3-(methylamino)but-1-enyl]chromen-2-one
CID 123988591
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
CID 165031308
ethyl 4-[7-(diethylamino)-3-formyl-2-oxochromen-4-yl]benzoate
CID 86272186
3-bromo-4-chloro-7-(diethylamino)chromen-2-one
CID 648878
sodium;7-(diethylamino)-4-methylchromen-2-one;hydride;sulfuric acid
CID 174050797
3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[2-(dimethylamino)ethyl]prop-2-enamide
CID 155705083
3-[[(E)-3-[7-(diethylamino)-4-(2-methylpropyl)-2-oxochromen-3-yl]prop-2-enoyl]amino]butanoic acid
CID 162436670

Frequently Asked Questions

What is the IUPAC name of 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one?
The IUPAC name of 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one (CID 139179786) is 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one.
What is the SMILES notation for 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one?
The canonical SMILES for 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one is CCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12.CCCCc1c(/C=N/O)c(=O)oc2cc(N(CC)CC)ccc12.
What is the InChIKey of 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one?
The InChIKey is IXJONQAJQGUUQS-BDCIMSLLSA-N. The full InChI is InChI=1S/2C18H24N2O3/c2*1-4-7-8-14-15-10-9-13(20(5-2)6-3)11-17(15)23-18(21)16(14)12-19-22/h2*9-12,22H,4-8H2,1-3H3/b2*19-12+.
What are the key properties of 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one?
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one has a molecular weight of 632.80 g/mol, XLogP of 7.58, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one is sourced from PubChem (CID 139179786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).