4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one

C20H24O4 — CID 3268050

IUPAC4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one
SMILESCCCCOc1ccc(C2C=COC3=C2CCCC3=O)cc1OC
InChIInChI=1S/C20H24O4/c1-3-4-11-23-18-9-8-14(13-19(18)22-2)15-10-12-24-20-16(15)6-5-7-17(20)21/h8-10,12-13,15H,3-7,11H2,1-2H3
InChIKeyCXVSCBOMPWJSJG-UHFFFAOYSA-N
MW328.41 g/mol
LogP4.51
Rot. Bonds6

About 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one

4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one (PubChem CID 3268050) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one.

Molecular Properties

Compound Name4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one
PubChem CID3268050
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one
SMILESCCCCOc1ccc(C2C=COC3=C2CCCC3=O)cc1OC
InChIInChI=1S/C20H24O4/c1-3-4-11-23-18-9-8-14(13-19(18)22-2)15-10-12-24-20-16(15)6-5-7-17(20)21/h8-10,12-13,15H,3-7,11H2,1-2H3
InChIKeyCXVSCBOMPWJSJG-UHFFFAOYSA-N
XLogP4.51
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxy-3-methoxyphenyl)-2-ethylcyclobutan-1-ol
CID 81416544
pentyl (4R)-4-(3-methoxy-4-propoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 38989369
4-(3-methoxy-4-pentoxyphenyl)-1-propyl-2-sulfanylidene-4,6,7,8-tetrahydro-3H-quinazolin-5-one
CID 110528071
9-(4-hexoxy-3-methoxyphenyl)-5,6,7,9-tetrahydro-4H-tetrazolo[5,1-b]quinazolin-8-one
CID 135826683
(2S)-2-(4-ethoxy-3-methoxyphenyl)aziridine
CID 55263976
1-(4-butoxy-3-methoxyphenyl)-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130848
butyl (4R)-4-(3,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carboxylate
CID 7087287
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-1-(3-morpholin-4-ylpropyl)pyrrolidine-2,3-dione
CID 5157559
9-(3-methoxy-4-prop-2-enoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2921589
4-amino-5-(3-methoxy-4-propoxyphenyl)-1-propylpyrrolidin-2-one
CID 82193078
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
5-(4-butoxy-3-methoxyphenyl)-4-[hydroxy-(4-methoxyphenyl)methylidene]-1-(oxolan-2-ylmethyl)pyrrolidine-2,3-dione
CID 4634219

Frequently Asked Questions

What is the IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one?
The IUPAC name of 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one (CID 3268050) is 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one.
What is the SMILES notation for 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one?
The canonical SMILES for 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one is CCCCOc1ccc(C2C=COC3=C2CCCC3=O)cc1OC.
What is the InChIKey of 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one?
The InChIKey is CXVSCBOMPWJSJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O4/c1-3-4-11-23-18-9-8-14(13-19(18)22-2)15-10-12-24-20-16(15)6-5-7-17(20)21/h8-10,12-13,15H,3-7,11H2,1-2H3.
What are the key properties of 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one?
4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one has a molecular weight of 328.41 g/mol, XLogP of 4.51, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-butoxy-3-methoxyphenyl)-4,5,6,7-tetrahydrochromen-8-one is sourced from PubChem (CID 3268050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).