3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid

C26H39ClO5 — CID 86592256

IUPAC3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1c(Cl)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H32O2.C10H7ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-15H2,1H3,(H,17,18);2-4,12H,1H3
InChIKeyHVEVVWYORZSYEC-UHFFFAOYSA-N
MW467.05 g/mol
LogP8.01
Rot. Bonds14

About 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid

3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid (PubChem CID 86592256) has the molecular formula C26H39ClO5 and a molecular weight of 467.05 g/mol. Its IUPAC name is 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid.

Molecular Properties

Compound Name3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
PubChem CID86592256
Molecular FormulaC26H39ClO5
Molecular Weight467.05 g/mol
Exact Mass466.25
IUPAC Name3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)O.Cc1c(Cl)c(=O)oc2cc(O)ccc12
InChIInChI=1S/C16H32O2.C10H7ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-15H2,1H3,(H,17,18);2-4,12H,1H3
InChIKeyHVEVVWYORZSYEC-UHFFFAOYSA-N
XLogP8.01
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.05
LogP ≤ 58.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

5-(7-hydroxy-4-methyl-2-oxochromen-3-yl)pentanoic acid
CID 174692829
3-chloro-7-hydroxy-4-methylchromen-2-one;oxo(dipropoxy)phosphanium
CID 57348540
bis(3-chloropropoxy)-oxophosphanium;3-chloro-7-hydroxy-4-methylchromen-2-one
CID 57350031
benzene-1,3-diol;bis(heptadecanoic acid)
CID 159990234
benzene-1,3-diol;decanoic acid
CID 175490572
2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]acetic acid
CID 5417130
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
(3-decoxy-7-hydroxy-2-oxochromen-4-yl) benzoate
CID 19928846
4-ethyl-7-hydroxy-3-methylchromen-2-one
CID 13309299
7-hydroxy-4-methyl-3-phosphanylchromen-2-one
CID 88515701
N-[3-chloro-4-(7-hydroxy-2-oxochromen-4-yl)phenyl]tetradecanamide
CID 169209212

Frequently Asked Questions

What is the IUPAC name of 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid?
The IUPAC name of 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid (CID 86592256) is 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid.
What is the SMILES notation for 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid?
The canonical SMILES for 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid is CCCCCCCCCCCCCCCC(=O)O.Cc1c(Cl)c(=O)oc2cc(O)ccc12.
What is the InChIKey of 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid?
The InChIKey is HVEVVWYORZSYEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32O2.C10H7ClO3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18;1-5-7-3-2-6(12)4-8(7)14-10(13)9(5)11/h2-15H2,1H3,(H,17,18);2-4,12H,1H3.
What are the key properties of 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid?
3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid has a molecular weight of 467.05 g/mol, XLogP of 8.01, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid is sourced from PubChem (CID 86592256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).