(2-oxochromen-7-yl) heptanoate

C16H18O4 — CID 87647336

IUPAC(2-oxochromen-7-yl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-6-15(17)19-13-9-7-12-8-10-16(18)20-14(12)11-13/h7-11H,2-6H2,1H3
InChIKeyWZGWCENOINWSJX-UHFFFAOYSA-N
MW274.32 g/mol
LogP3.67
Rot. Bonds6

About (2-oxochromen-7-yl) heptanoate

(2-oxochromen-7-yl) heptanoate (PubChem CID 87647336) has the molecular formula C16H18O4 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2-oxochromen-7-yl) heptanoate.

Molecular Properties

Compound Name(2-oxochromen-7-yl) heptanoate
PubChem CID87647336
Molecular FormulaC16H18O4
Molecular Weight274.32 g/mol
Exact Mass274.12
IUPAC Name(2-oxochromen-7-yl) heptanoate
SMILESCCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C16H18O4/c1-2-3-4-5-6-15(17)19-13-9-7-12-8-10-16(18)20-14(12)11-13/h7-11H,2-6H2,1H3
InChIKeyWZGWCENOINWSJX-UHFFFAOYSA-N
XLogP3.67
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-oxochromen-7-yl) heptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxochromen-7-yl) octadeca-6,9,12-trienoate
CID 53393978
(2-oxochromen-7-yl) butanoate
CID 781717
(2-oxochromen-7-yl) (Z)-4-methyloctadec-9-enoate
CID 87531797
(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
(2-oxochromen-7-yl) (Z)-4-(trifluoromethyl)octadec-9-enoate
CID 87634016
ethyl 5-(2-oxochromen-7-yl)oxypentanoate
CID 10401949
(4-methyl-2-oxochromen-7-yl) (Z)-hexadec-9-enoate
CID 89027313
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
(3,4-dimethylphenyl) octanoate
CID 91711444
[3-(butylcarbamoyl)-2-oxochromen-7-yl] pentanoate
CID 19185199
(2-oxochromen-7-yl) 4-(4-butoxyphenyl)benzoate
CID 101338011
(4-methyl-2-oxochromen-7-yl) (Z)-octadec-9-enoate;(4-methyl-2-oxochromen-7-yl) propanoate
CID 157114062

Frequently Asked Questions

What is the IUPAC name of (2-oxochromen-7-yl) heptanoate?
The IUPAC name of (2-oxochromen-7-yl) heptanoate (CID 87647336) is (2-oxochromen-7-yl) heptanoate.
What is the SMILES notation for (2-oxochromen-7-yl) heptanoate?
The canonical SMILES for (2-oxochromen-7-yl) heptanoate is CCCCCCC(=O)Oc1ccc2ccc(=O)oc2c1.
What is the InChIKey of (2-oxochromen-7-yl) heptanoate?
The InChIKey is WZGWCENOINWSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4/c1-2-3-4-5-6-15(17)19-13-9-7-12-8-10-16(18)20-14(12)11-13/h7-11H,2-6H2,1H3.
What are the key properties of (2-oxochromen-7-yl) heptanoate?
(2-oxochromen-7-yl) heptanoate has a molecular weight of 274.32 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxochromen-7-yl) heptanoate is sourced from PubChem (CID 87647336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).