8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one

C21H30O5 — CID 5275315

IUPAC8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C(O)CC)c(OC(C)C)cc(OC(C)C)c12
InChIInChI=1S/C21H30O5/c1-7-9-14-10-18(23)26-21-19(14)16(24-12(3)4)11-17(25-13(5)6)20(21)15(22)8-2/h10-13,15,22H,7-9H2,1-6H3
InChIKeyKAQRLELFPNEUDY-UHFFFAOYSA-N
MW362.47 g/mol
LogP4.76
Rot. Bonds8

About 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one

8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one (PubChem CID 5275315) has the molecular formula C21H30O5 and a molecular weight of 362.47 g/mol. Its IUPAC name is 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one.

Molecular Properties

Compound Name8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
PubChem CID5275315
Molecular FormulaC21H30O5
Molecular Weight362.47 g/mol
Exact Mass362.21
IUPAC Name8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2c(C(O)CC)c(OC(C)C)cc(OC(C)C)c12
InChIInChI=1S/C21H30O5/c1-7-9-14-10-18(23)26-21-19(14)16(24-12(3)4)11-17(25-13(5)6)20(21)15(22)8-2/h10-13,15,22H,7-9H2,1-6H3
InChIKeyKAQRLELFPNEUDY-UHFFFAOYSA-N
XLogP4.76
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.47
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(1-aminoethyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one;ethane
CID 142170897
8-(1-aminopropyl)-5,7-dimethoxy-4-propylchromen-2-one
CID 5270980
5-ethoxy-6-(1-hydroxypropyl)-2,2-dimethyl-10-propylpyrano[2,3-f]chromen-8-one
CID 3001668
7-methyl-5-[(2S)-3-oxobutan-2-yl]oxy-4-propylchromen-2-one
CID 933118
7-hydroxy-5-(3-methylbut-3-en-2-yloxy)-4-propylchromen-2-one
CID 154723125
5,7-diethoxy-8-[(E)-2-methylbut-2-enoyl]-4-propylchromen-2-one
CID 5468947
5,7-dihydroxy-8-[(2R)-2-hydroxy-3-methylbut-3-enyl]-6-[(2R)-2-methylbutanoyl]-4-propylchromen-2-one
CID 163005503
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
3-propan-2-yloxy-4-propylphenol
CID 20571185
5,7-dihydroxy-6-(2-methylbutanoyl)-4-propylchromen-2-one
CID 11034042
N-(2-hydroxy-2-phenylethyl)-2-(7-methyl-2-oxo-4-propylchromen-5-yl)oxypropanamide
CID 4911162

Frequently Asked Questions

What is the IUPAC name of 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one?
The IUPAC name of 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one (CID 5275315) is 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one.
What is the SMILES notation for 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one?
The canonical SMILES for 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one is CCCc1cc(=O)oc2c(C(O)CC)c(OC(C)C)cc(OC(C)C)c12.
What is the InChIKey of 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one?
The InChIKey is KAQRLELFPNEUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5/c1-7-9-14-10-18(23)26-21-19(14)16(24-12(3)4)11-17(25-13(5)6)20(21)15(22)8-2/h10-13,15,22H,7-9H2,1-6H3.
What are the key properties of 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one?
8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one has a molecular weight of 362.47 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-hydroxypropyl)-5,7-di(propan-2-yloxy)-4-propylchromen-2-one is sourced from PubChem (CID 5275315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).