7-amino-4-heptadecylchromen-2-one

C26H41NO2 — CID 170453027

IUPAC7-amino-4-heptadecylchromen-2-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)oc2cc(N)ccc12
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21H,2-17,27H2,1H3
InChIKeyGMXUASYEZNHVRW-UHFFFAOYSA-N
MW399.62 g/mol
LogP7.79
Rot. Bonds16

About 7-amino-4-heptadecylchromen-2-one

7-amino-4-heptadecylchromen-2-one (PubChem CID 170453027) has the molecular formula C26H41NO2 and a molecular weight of 399.62 g/mol. Its IUPAC name is 7-amino-4-heptadecylchromen-2-one.

Molecular Properties

Compound Name7-amino-4-heptadecylchromen-2-one
PubChem CID170453027
Molecular FormulaC26H41NO2
Molecular Weight399.62 g/mol
Exact Mass399.31
IUPAC Name7-amino-4-heptadecylchromen-2-one
SMILESCCCCCCCCCCCCCCCCCc1cc(=O)oc2cc(N)ccc12
InChIInChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21H,2-17,27H2,1H3
InChIKeyGMXUASYEZNHVRW-UHFFFAOYSA-N
XLogP7.79
TPSA56.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.62
LogP ≤ 57.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-4-octylchromen-2-one
CID 139771377
7-bromo-4-pentylchromen-2-one
CID 87859021
7-(3-bromopropoxy)-4-heptylchromen-2-one
CID 132520048
7-(ethylamino)-4,6-dipentylchromen-2-one
CID 87483637
4-butyl-6-methylchromen-2-one
CID 6613364
3-(5-amino-2-hexylphenyl)-4-hexylaniline
CID 69236433
4-butyl-7-(2-methylprop-2-enoxy)chromen-2-one
CID 2183827
(2S)-2-amino-3-(7-amino-2-oxochromen-4-yl)propanoic acid
CID 88589779
3-methyl-4-octylaniline
CID 139523093
7-amino-4-propan-2-ylchromen-2-one
CID 134375353
7-amino-3-decanoyl-4-methylchromen-2-one
CID 87319141
4-pentyl-8-phenylfuro[2,3-h]chromen-2-one
CID 57341440

Frequently Asked Questions

What is the IUPAC name of 7-amino-4-heptadecylchromen-2-one?
The IUPAC name of 7-amino-4-heptadecylchromen-2-one (CID 170453027) is 7-amino-4-heptadecylchromen-2-one.
What is the SMILES notation for 7-amino-4-heptadecylchromen-2-one?
The canonical SMILES for 7-amino-4-heptadecylchromen-2-one is CCCCCCCCCCCCCCCCCc1cc(=O)oc2cc(N)ccc12.
What is the InChIKey of 7-amino-4-heptadecylchromen-2-one?
The InChIKey is GMXUASYEZNHVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-22-20-26(28)29-25-21-23(27)18-19-24(22)25/h18-21H,2-17,27H2,1H3.
What are the key properties of 7-amino-4-heptadecylchromen-2-one?
7-amino-4-heptadecylchromen-2-one has a molecular weight of 399.62 g/mol, XLogP of 7.79, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4-heptadecylchromen-2-one is sourced from PubChem (CID 170453027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).