3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one

C24H37NO6 — CID 139691285

IUPAC3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(CCC(C)O)=NO)OC2=O
InChIInChI=1S/C24H37NO6/c1-17(26)13-14-18(25-28)11-9-7-5-4-6-8-10-12-21-20-15-19(29-2)16-22(30-3)23(20)24(27)31-21/h15-17,21,26,28H,4-14H2,1-3H3
InChIKeyPASSWYNDBRGYAW-UHFFFAOYSA-N
MW435.56 g/mol
LogP5.42
Rot. Bonds15

About 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one

3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one (PubChem CID 139691285) has the molecular formula C24H37NO6 and a molecular weight of 435.56 g/mol. Its IUPAC name is 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
PubChem CID139691285
Molecular FormulaC24H37NO6
Molecular Weight435.56 g/mol
Exact Mass435.26
IUPAC Name3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one
SMILESCOc1cc(OC)c2c(c1)C(CCCCCCCCCC(CCC(C)O)=NO)OC2=O
InChIInChI=1S/C24H37NO6/c1-17(26)13-14-18(25-28)11-9-7-5-4-6-8-10-12-21-20-15-19(29-2)16-22(30-3)23(20)24(27)31-21/h15-17,21,26,28H,4-14H2,1-3H3
InChIKeyPASSWYNDBRGYAW-UHFFFAOYSA-N
XLogP5.42
TPSA97.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-prop-2-ynoxy-3H-2-benzofuran-1-one
CID 139691277
3-decyl-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 134864934
3-(13-hydroxy-10-oxotetradecyl)-7-methoxy-5-(2-methoxyethoxymethoxy)-3H-2-benzofuran-1-one
CID 139691281
(3R)-5-hydroxy-3-[(13R)-13-hydroxytetradecyl]-7-methoxy-3H-2-benzofuran-1-one
CID 162933002
3-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]propanal
CID 11379691
5,7-dimethoxy-3-[6-[(2S)-7-methyl-1,6-dioxaspiro[4.4]nonan-2-yl]hexyl]-3H-2-benzofuran-1-one
CID 10251457
(3R)-5,7-dimethoxy-3-[5-[(2S,5R,7S)-2-methyl-1,6-dioxaspiro[4.5]decan-7-yl]pentyl]-3H-2-benzofuran-1-one
CID 44576603
1-acetyl-3-[1-[8-[(1R)-4,6-dimethoxy-3-oxo-1H-2-benzofuran-1-yl]octyl]piperidin-4-yl]imidazolidin-2-one
CID 24811781
5,7-dimethoxy-3-[2-(6-piperidin-1-ylhexylsulfanyl)ethyl]-3H-2-benzofuran-1-one
CID 139747386
3-bromo-5,7-dimethoxy-3H-2-benzofuran-1-one
CID 20571343
7-methoxy-3-[5-(2-methyl-1,6-dioxaspiro[4.5]decan-7-yl)pentyl]-5-propan-2-yloxy-3H-2-benzofuran-1-one
CID 139691268
6,8-dimethoxy-3-pentyl-3,4-dihydroisochromen-1-one
CID 71373264

Frequently Asked Questions

What is the IUPAC name of 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one?
The IUPAC name of 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one (CID 139691285) is 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one.
What is the SMILES notation for 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one?
The canonical SMILES for 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one is COc1cc(OC)c2c(c1)C(CCCCCCCCCC(CCC(C)O)=NO)OC2=O.
What is the InChIKey of 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one?
The InChIKey is PASSWYNDBRGYAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO6/c1-17(26)13-14-18(25-28)11-9-7-5-4-6-8-10-12-21-20-15-19(29-2)16-22(30-3)23(20)24(27)31-21/h15-17,21,26,28H,4-14H2,1-3H3.
What are the key properties of 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one?
3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one has a molecular weight of 435.56 g/mol, XLogP of 5.42, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(13-hydroxy-10-hydroxyiminotetradecyl)-5,7-dimethoxy-3H-2-benzofuran-1-one is sourced from PubChem (CID 139691285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).