7-hydroxy-4-octylchromen-2-one

C17H22O3 — CID 139771377

IUPAC7-hydroxy-4-octylchromen-2-one
SMILESCCCCCCCCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H22O3/c1-2-3-4-5-6-7-8-13-11-17(19)20-16-12-14(18)9-10-15(13)16/h9-12,18H,2-8H2,1H3
InChIKeyMLPAOBCKAUCBGL-UHFFFAOYSA-N
MW274.36 g/mol
LogP4.40
Rot. Bonds7

About 7-hydroxy-4-octylchromen-2-one

7-hydroxy-4-octylchromen-2-one (PubChem CID 139771377) has the molecular formula C17H22O3 and a molecular weight of 274.36 g/mol. Its IUPAC name is 7-hydroxy-4-octylchromen-2-one.

Molecular Properties

Compound Name7-hydroxy-4-octylchromen-2-one
PubChem CID139771377
Molecular FormulaC17H22O3
Molecular Weight274.36 g/mol
Exact Mass274.16
IUPAC Name7-hydroxy-4-octylchromen-2-one
SMILESCCCCCCCCc1cc(=O)oc2cc(O)ccc12
InChIInChI=1S/C17H22O3/c1-2-3-4-5-6-7-8-13-11-17(19)20-16-12-14(18)9-10-15(13)16/h9-12,18H,2-8H2,1H3
InChIKeyMLPAOBCKAUCBGL-UHFFFAOYSA-N
XLogP4.40
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-amino-4-heptadecylchromen-2-one
CID 170453027
7-bromo-4-pentylchromen-2-one
CID 87859021
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
4-(bromomethyl)-7-hydroxychromen-2-one
CID 5465897
(2S)-2-[[2-(7-hydroxy-2-oxochromen-4-yl)acetyl]amino]hexanoic acid
CID 6351511
methyl 2-(7-hydroxy-2-oxochromen-4-yl)acetate
CID 5395514
7-hydroxy-4-[[(2-hydroxy-2-methylpropyl)-methylamino]methyl]chromen-2-one
CID 79390669
4-[[ethyl(2-hydroxyethyl)amino]methyl]-7-hydroxychromen-2-one
CID 60685720
7-hydroxy-4-[[1-hydroxypropan-2-yl(methyl)amino]methyl]chromen-2-one
CID 112580823
4-[[3-aminopropyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 115319311
7-(ethylamino)-4,6-dipentylchromen-2-one
CID 87483637
7-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]chromen-2-one
CID 174862975

Frequently Asked Questions

What is the IUPAC name of 7-hydroxy-4-octylchromen-2-one?
The IUPAC name of 7-hydroxy-4-octylchromen-2-one (CID 139771377) is 7-hydroxy-4-octylchromen-2-one.
What is the SMILES notation for 7-hydroxy-4-octylchromen-2-one?
The canonical SMILES for 7-hydroxy-4-octylchromen-2-one is CCCCCCCCc1cc(=O)oc2cc(O)ccc12.
What is the InChIKey of 7-hydroxy-4-octylchromen-2-one?
The InChIKey is MLPAOBCKAUCBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22O3/c1-2-3-4-5-6-7-8-13-11-17(19)20-16-12-14(18)9-10-15(13)16/h9-12,18H,2-8H2,1H3.
What are the key properties of 7-hydroxy-4-octylchromen-2-one?
7-hydroxy-4-octylchromen-2-one has a molecular weight of 274.36 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-hydroxy-4-octylchromen-2-one is sourced from PubChem (CID 139771377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).