7-amino-3-decanoyl-4-methylchromen-2-one

C20H27NO3 — CID 87319141

IUPAC7-amino-3-decanoyl-4-methylchromen-2-one
SMILESCCCCCCCCCC(=O)c1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C20H27NO3/c1-3-4-5-6-7-8-9-10-17(22)19-14(2)16-12-11-15(21)13-18(16)24-20(19)23/h11-13H,3-10,21H2,1-2H3
InChIKeyBBYLRMNKQBYGNI-UHFFFAOYSA-N
MW329.44 g/mol
LogP5.01
Rot. Bonds9

About 7-amino-3-decanoyl-4-methylchromen-2-one

7-amino-3-decanoyl-4-methylchromen-2-one (PubChem CID 87319141) has the molecular formula C20H27NO3 and a molecular weight of 329.44 g/mol. Its IUPAC name is 7-amino-3-decanoyl-4-methylchromen-2-one.

Molecular Properties

Compound Name7-amino-3-decanoyl-4-methylchromen-2-one
PubChem CID87319141
Molecular FormulaC20H27NO3
Molecular Weight329.44 g/mol
Exact Mass329.20
IUPAC Name7-amino-3-decanoyl-4-methylchromen-2-one
SMILESCCCCCCCCCC(=O)c1c(C)c2ccc(N)cc2oc1=O
InChIInChI=1S/C20H27NO3/c1-3-4-5-6-7-8-9-10-17(22)19-14(2)16-12-11-15(21)13-18(16)24-20(19)23/h11-13H,3-10,21H2,1-2H3
InChIKeyBBYLRMNKQBYGNI-UHFFFAOYSA-N
XLogP5.01
TPSA73.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500329.44
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-amino-4-methyl-3-(2-oxobutyl)chromen-2-one
CID 166552007
3-(7-amino-4-methyl-2-oxochromen-3-yl)propanoic acid
CID 54232330
4-amino-5-(7-amino-4-methyl-2-oxochromen-3-yl)-5-oxopentanoic acid
CID 87556335
7-amino-4-methyl-3-(2-oxopropyl)chromen-2-one
CID 89185013
ethyl 7-amino-3-methyl-2-oxochromene-4-carboxylate
CID 141118474
3-dodecanoyl-4-hydroxychromen-2-one
CID 54695440
2-(7-amino-4-methyl-2-oxochromen-3-yl)-N-ethylacetamide
CID 91354859
methyl 2-(7-amino-4-methyl-2-oxochromen-3-yl)acetate
CID 86668467
3-chloro-7-hydroxy-4-methylchromen-2-one;hexadecanoic acid
CID 86592256
3-hexanoyl-4-hydroxy-6-methylpyran-2-one
CID 54721834
7-amino-4-heptadecylchromen-2-one
CID 170453027
7-amino-4-methyl-3-(3-naphthalen-2-ylprop-2-enoyl)chromen-2-one
CID 150870125

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-decanoyl-4-methylchromen-2-one?
The IUPAC name of 7-amino-3-decanoyl-4-methylchromen-2-one (CID 87319141) is 7-amino-3-decanoyl-4-methylchromen-2-one.
What is the SMILES notation for 7-amino-3-decanoyl-4-methylchromen-2-one?
The canonical SMILES for 7-amino-3-decanoyl-4-methylchromen-2-one is CCCCCCCCCC(=O)c1c(C)c2ccc(N)cc2oc1=O.
What is the InChIKey of 7-amino-3-decanoyl-4-methylchromen-2-one?
The InChIKey is BBYLRMNKQBYGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO3/c1-3-4-5-6-7-8-9-10-17(22)19-14(2)16-12-11-15(21)13-18(16)24-20(19)23/h11-13H,3-10,21H2,1-2H3.
What are the key properties of 7-amino-3-decanoyl-4-methylchromen-2-one?
7-amino-3-decanoyl-4-methylchromen-2-one has a molecular weight of 329.44 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-3-decanoyl-4-methylchromen-2-one is sourced from PubChem (CID 87319141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).