3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one

C23H31NO4 — CID 171472685

IUPAC3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one
SMILESCCCC(CCCCCCOc1c(C)c2ccccc2oc1=O)C1=NCCO1
InChIInChI=1S/C23H31NO4/c1-3-10-18(22-24-14-16-27-22)11-6-4-5-9-15-26-21-17(2)19-12-7-8-13-20(19)28-23(21)25/h7-8,12-13,18H,3-6,9-11,14-16H2,1-2H3
InChIKeyUHCAGQSHIWFPAX-UHFFFAOYSA-N
MW385.50 g/mol
LogP5.28
Rot. Bonds11

About 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one

3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one (PubChem CID 171472685) has the molecular formula C23H31NO4 and a molecular weight of 385.50 g/mol. Its IUPAC name is 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one
PubChem CID171472685
Molecular FormulaC23H31NO4
Molecular Weight385.50 g/mol
Exact Mass385.23
IUPAC Name3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one
SMILESCCCC(CCCCCCOc1c(C)c2ccccc2oc1=O)C1=NCCO1
InChIInChI=1S/C23H31NO4/c1-3-10-18(22-24-14-16-27-22)11-6-4-5-9-15-26-21-17(2)19-12-7-8-13-20(19)28-23(21)25/h7-8,12-13,18H,3-6,9-11,14-16H2,1-2H3
InChIKeyUHCAGQSHIWFPAX-UHFFFAOYSA-N
XLogP5.28
TPSA61.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.50
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(methoxymethoxy)-4-methylchromen-2-one
CID 90835819
(4-methyl-2-oxochromen-3-yl) propanoate
CID 155490260
13-(2-oxochromen-4-yl)oxytridecyl 2-iodopentanoate
CID 167118216
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
9-(9-acridin-9-ylnonan-4-yl)acridine
CID 172740740
3,4-diethoxychromen-2-one
CID 90255816
4-methyl-3-(2-methylpropyl)chromen-2-one
CID 170712354
3,4-diethylchromen-2-one
CID 11680028
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
(3,5-didecoxy-2-oxochromen-4-yl) acetate
CID 19929452
3-methyl-4-(phenylmethoxymethyl)chromen-2-one
CID 11346519

Frequently Asked Questions

What is the IUPAC name of 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one?
The IUPAC name of 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one (CID 171472685) is 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one.
What is the SMILES notation for 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one?
The canonical SMILES for 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one is CCCC(CCCCCCOc1c(C)c2ccccc2oc1=O)C1=NCCO1.
What is the InChIKey of 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one?
The InChIKey is UHCAGQSHIWFPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31NO4/c1-3-10-18(22-24-14-16-27-22)11-6-4-5-9-15-26-21-17(2)19-12-7-8-13-20(19)28-23(21)25/h7-8,12-13,18H,3-6,9-11,14-16H2,1-2H3.
What are the key properties of 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one?
3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one has a molecular weight of 385.50 g/mol, XLogP of 5.28, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(4,5-dihydro-1,3-oxazol-2-yl)decoxy]-4-methylchromen-2-one is sourced from PubChem (CID 171472685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).