4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane

C17H18O4 — CID 145124096

IUPAC4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
SMILESC.COc1cc(C2CC(=O)Oc3ccccc32)ccc1O
InChIInChI=1S/C16H14O4.CH4/c1-19-15-8-10(6-7-13(15)17)12-9-16(18)20-14-5-3-2-4-11(12)14;/h2-8,12,17H,9H2,1H3;1H4
InChIKeyNWTSBKSCSHFHEH-UHFFFAOYSA-N
MW286.33 g/mol
LogP3.48
Rot. Bonds2

About 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane

4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane (PubChem CID 145124096) has the molecular formula C17H18O4 and a molecular weight of 286.33 g/mol. Its IUPAC name is 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane.

Molecular Properties

Compound Name4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
PubChem CID145124096
Molecular FormulaC17H18O4
Molecular Weight286.33 g/mol
Exact Mass286.12
IUPAC Name4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane
SMILESC.COc1cc(C2CC(=O)Oc3ccccc32)ccc1O
InChIInChI=1S/C16H14O4.CH4/c1-19-15-8-10(6-7-13(15)17)12-9-16(18)20-14-5-3-2-4-11(12)14;/h2-8,12,17H,9H2,1H3;1H4
InChIKeyNWTSBKSCSHFHEH-UHFFFAOYSA-N
XLogP3.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 101088863
(4R)-7-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-6-methyl-3,4-dihydrochromen-2-one
CID 166157644
(4R)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;(4S)-7-ethoxy-4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one
CID 158798146
2-methoxy-4-(2-methyl-3,4-dihydro-2H-chromen-4-yl)phenol
CID 134866971
(4S)-5-hydroxy-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydrochromen-2-one
CID 121484594
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(4R)-4-(4-hydroxy-3-methoxyphenyl)-6,7-dimethyl-3,4-dihydropyrano[3,2-c]pyridine-2,5-dione
CID 125428741
2,5-bis(4-hydroxy-3-methoxyphenyl)cyclopentan-1-one
CID 100938571
2-methoxy-4-[(2S,3S)-3-methyl-2,3-dihydro-1-benzofuran-2-yl]phenol
CID 162670180
(2Z,9S)-9-(4-hydroxy-3-methoxyphenyl)-2-[(2-methoxyphenyl)methylidene]-8,9-dihydrofuro[2,3-f]chromene-3,7-dione
CID 125122258
(10S)-2-(3,4-dihydroxyphenyl)-5-hydroxy-10-(4-hydroxy-3-methoxyphenyl)-9,10-dihydropyrano[2,3-h]chromene-4,8-dione
CID 97424630

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane?
The IUPAC name of 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane (CID 145124096) is 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane.
What is the SMILES notation for 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane?
The canonical SMILES for 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane is C.COc1cc(C2CC(=O)Oc3ccccc32)ccc1O.
What is the InChIKey of 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane?
The InChIKey is NWTSBKSCSHFHEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4.CH4/c1-19-15-8-10(6-7-13(15)17)12-9-16(18)20-14-5-3-2-4-11(12)14;/h2-8,12,17H,9H2,1H3;1H4.
What are the key properties of 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane?
4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane has a molecular weight of 286.33 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxy-3-methoxyphenyl)-3,4-dihydrochromen-2-one;methane is sourced from PubChem (CID 145124096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).