ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one

C23H28O4 — CID 167497978

IUPACethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
SMILESCC.CCC(COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C21H22O4.C2H6/c1-4-15(13-23-3)24-16-9-10-18-19(12-21(22)25-20(18)11-16)17-8-6-5-7-14(17)2;1-2/h5-12,15H,4,13H2,1-3H3;1-2H3
InChIKeyGPHPGXZVSMRMRF-UHFFFAOYSA-N
MW368.47 g/mol
LogP5.60
Rot. Bonds6

About ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one

ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one (PubChem CID 167497978) has the molecular formula C23H28O4 and a molecular weight of 368.47 g/mol. Its IUPAC name is ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one.

Molecular Properties

Compound Nameethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
PubChem CID167497978
Molecular FormulaC23H28O4
Molecular Weight368.47 g/mol
Exact Mass368.20
IUPAC Nameethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
SMILESCC.CCC(COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1
InChIInChI=1S/C21H22O4.C2H6/c1-4-15(13-23-3)24-16-9-10-18-19(12-21(22)25-20(18)11-16)17-8-6-5-7-14(17)2;1-2/h5-12,15H,4,13H2,1-3H3;1-2H3
InChIKeyGPHPGXZVSMRMRF-UHFFFAOYSA-N
XLogP5.60
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.47
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-(1-methoxypropan-2-yloxy)-4-(2-methylphenyl)chromen-2-one
CID 167497899
4-(2-methylphenyl)-7-propan-2-yloxychromen-2-one
CID 167497973
ethyl 3-ethoxy-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxypropanoate
CID 167497930
7-[(2R)-1-methoxypropan-2-yl]oxy-4-phenylchromen-2-one
CID 172878951
ethyl 2-methyl-3-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanoate
CID 167499034
3-methoxy-N-methyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxyprop-2-enamide
CID 175853041
ethyl 2-[4-(2-fluorophenyl)-2-oxochromen-7-yl]oxypropanoate
CID 138490773
(2S)-2-[[4-(2-methylphenyl)-2-oxochromen-7-yl]amino]butanamide
CID 167498889
2-[4-(2-methylphenyl)-2-oxochromen-7-yl]oxy-N-pyridin-2-ylpropanamide
CID 138490882
(2R)-3-hydroxy-N,N-dimethyl-2-[4-(2-methylphenyl)-2-oxochromen-7-yl]propanamide
CID 155099166
7-(1-hydroxyethyl)-4-(2-methylphenyl)chromen-2-one
CID 167498961
7-cyclopropyl-4-(2-methylphenyl)chromen-2-one
CID 167498753

Frequently Asked Questions

What is the IUPAC name of ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one?
The IUPAC name of ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one (CID 167497978) is ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one.
What is the SMILES notation for ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one?
The canonical SMILES for ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one is CC.CCC(COC)Oc1ccc2c(-c3ccccc3C)cc(=O)oc2c1.
What is the InChIKey of ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one?
The InChIKey is GPHPGXZVSMRMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4.C2H6/c1-4-15(13-23-3)24-16-9-10-18-19(12-21(22)25-20(18)11-16)17-8-6-5-7-14(17)2;1-2/h5-12,15H,4,13H2,1-3H3;1-2H3.
What are the key properties of ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one?
ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one has a molecular weight of 368.47 g/mol, XLogP of 5.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;7-(1-methoxybutan-2-yloxy)-4-(2-methylphenyl)chromen-2-one is sourced from PubChem (CID 167497978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).