7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one

C19H18O4 — CID 58402410

IUPAC7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(CCCO)cc3oc2=O)cc1
InChIInChI=1S/C19H18O4/c1-22-16-8-6-14(7-9-16)17-12-15-5-4-13(3-2-10-20)11-18(15)23-19(17)21/h4-9,11-12,20H,2-3,10H2,1H3
InChIKeyOKQILFXHDYKHOW-UHFFFAOYSA-N
MW310.35 g/mol
LogP3.39
Rot. Bonds5

About 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one

7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one (PubChem CID 58402410) has the molecular formula C19H18O4 and a molecular weight of 310.35 g/mol. Its IUPAC name is 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one.

Molecular Properties

Compound Name7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
PubChem CID58402410
Molecular FormulaC19H18O4
Molecular Weight310.35 g/mol
Exact Mass310.12
IUPAC Name7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one
SMILESCOc1ccc(-c2cc3ccc(CCCO)cc3oc2=O)cc1
InChIInChI=1S/C19H18O4/c1-22-16-8-6-14(7-9-16)17-12-15-5-4-13(3-2-10-20)11-18(15)23-19(17)21/h4-9,11-12,20H,2-3,10H2,1H3
InChIKeyOKQILFXHDYKHOW-UHFFFAOYSA-N
XLogP3.39
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-methoxy-3-(4-methylphenyl)chromen-2-one
CID 73211962
[2-oxo-3-(4-pentylphenyl)chromen-7-yl] acetate
CID 126596683
3-(4-bromophenyl)-7-methoxychromen-2-one
CID 688900
7-[3-hydroxy-5-[2-oxo-3-(4-pentylphenyl)chromen-7-yl]pentyl]-3-(4-pentylphenyl)chromen-2-one
CID 153454826
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
CID 124928122
7-[4-hydroxy-7-(2-oxo-3-phenylchromen-7-yl)heptyl]-3-phenylchromen-2-one
CID 153454846
3-(4-methoxyphenyl)-7-(3-methylbut-2-enoxy)chromen-2-one
CID 1424918
3-[2-oxo-3-(4-propanoyloxyphenyl)chromen-7-yl]propyl 2-methylprop-2-enoate
CID 147236134
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] trifluoromethanesulfonate
CID 86657006
3-(2-ethyl-4-hexylphenyl)-7-methoxychromen-2-one
CID 166685960
[3-(4-methoxyphenyl)-2-oxochromen-7-yl] 2-methylprop-2-enoate
CID 58402382
[2-oxo-3-(4-pentylphenyl)chromen-7-yl]oxymethyl 2-methylpropanoate
CID 153303633

Frequently Asked Questions

What is the IUPAC name of 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one?
The IUPAC name of 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one (CID 58402410) is 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one.
What is the SMILES notation for 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one?
The canonical SMILES for 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one is COc1ccc(-c2cc3ccc(CCCO)cc3oc2=O)cc1.
What is the InChIKey of 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one?
The InChIKey is OKQILFXHDYKHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O4/c1-22-16-8-6-14(7-9-16)17-12-15-5-4-13(3-2-10-20)11-18(15)23-19(17)21/h4-9,11-12,20H,2-3,10H2,1H3.
What are the key properties of 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one?
7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one has a molecular weight of 310.35 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-hydroxypropyl)-3-(4-methoxyphenyl)chromen-2-one is sourced from PubChem (CID 58402410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).