7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde

C21H26O7 — CID 157173329

IUPAC7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde
SMILESCCCCC(=O)CCc1c(C)c2cc(OCCOC)c(O)c(C=O)c2oc1=O
InChIInChI=1S/C21H26O7/c1-4-5-6-14(23)7-8-15-13(2)16-11-18(27-10-9-26-3)19(24)17(12-22)20(16)28-21(15)25/h11-12,24H,4-10H2,1-3H3
InChIKeyCHEANCIAQWUSRG-UHFFFAOYSA-N
MW390.43 g/mol
LogP3.34
Rot. Bonds11

About 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde

7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde (PubChem CID 157173329) has the molecular formula C21H26O7 and a molecular weight of 390.43 g/mol. Its IUPAC name is 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde.

Molecular Properties

Compound Name7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde
PubChem CID157173329
Molecular FormulaC21H26O7
Molecular Weight390.43 g/mol
Exact Mass390.17
IUPAC Name7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde
SMILESCCCCC(=O)CCc1c(C)c2cc(OCCOC)c(O)c(C=O)c2oc1=O
InChIInChI=1S/C21H26O7/c1-4-5-6-14(23)7-8-15-13(2)16-11-18(27-10-9-26-3)19(24)17(12-22)20(16)28-21(15)25/h11-12,24H,4-10H2,1-3H3
InChIKeyCHEANCIAQWUSRG-UHFFFAOYSA-N
XLogP3.34
TPSA103.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-3-[8-formyl-7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanamide
CID 87407876
2-[8-formyl-7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]-N-(2-methoxyethyl)acetamide;2-[8-formyl-7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]-N-(2-piperidin-1-ylethyl)acetamide;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-3-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-2-oxochromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-3-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]-2-oxochromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxohexyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(2-oxo-2-piperidin-1-ylethyl)chromene-8-carbaldehyde;7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 159340076
7-hydroxy-5-methoxy-4-methyl-2-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 158554120
4-ethyl-7-hydroxy-6-methyl-2-oxo-3-(3-oxo-3-piperidin-1-ylpropyl)chromene-8-carbaldehyde
CID 158803043
diethyl 2-acetylpentanedioate;ethyl 3-[7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxochromen-3-yl]propanoate;methane;methanesulfonic acid;4-(2-methoxyethoxy)benzene-1,3-diol
CID 158824525
3-butyl-4,8-dimethyl-7-(2-oxopropoxy)chromen-2-one
CID 4575609
7-hydroxy-2-methyl-4-oxo-3-(3-oxo-6-piperidin-1-ylhexyl)chromene-8-carbaldehyde
CID 159501939
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
4-butoxy-N'-[3-(4,7-dimethyl-2-oxochromen-3-yl)propanoyl]-3-methoxybenzohydrazide
CID 24531696
3-(2,3,5,9-tetramethyl-7-oxofuro[3,2-g]chromen-6-yl)propanoic acid
CID 906389
2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxyacetic acid
CID 7013187
ethyl 3-[7-(2-amino-2-oxoethoxy)-4,8-dimethyl-2-oxochromen-3-yl]propanoate
CID 907650

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde?
The IUPAC name of 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde (CID 157173329) is 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde.
What is the SMILES notation for 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde?
The canonical SMILES for 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde is CCCCC(=O)CCc1c(C)c2cc(OCCOC)c(O)c(C=O)c2oc1=O.
What is the InChIKey of 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde?
The InChIKey is CHEANCIAQWUSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O7/c1-4-5-6-14(23)7-8-15-13(2)16-11-18(27-10-9-26-3)19(24)17(12-22)20(16)28-21(15)25/h11-12,24H,4-10H2,1-3H3.
What are the key properties of 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde?
7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde has a molecular weight of 390.43 g/mol, XLogP of 3.34, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-6-(2-methoxyethoxy)-4-methyl-2-oxo-3-(3-oxoheptyl)chromene-8-carbaldehyde is sourced from PubChem (CID 157173329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).