(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate

C21H22O4 — CID 75459738

IUPAC(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3C4CC5CC(C4)CC3C5)ccc12
InChIInChI=1S/C21H22O4/c1-11-4-19(22)25-18-10-16(2-3-17(11)18)24-21(23)20-14-6-12-5-13(8-14)9-15(20)7-12/h2-4,10,12-15,20H,5-9H2,1H3
InChIKeyVDLSZAXHEFXFAR-UHFFFAOYSA-N
MW338.40 g/mol
LogP4.08
Rot. Bonds2

About (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate

(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate (PubChem CID 75459738) has the molecular formula C21H22O4 and a molecular weight of 338.40 g/mol. Its IUPAC name is (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate.

Molecular Properties

Compound Name(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
PubChem CID75459738
Molecular FormulaC21H22O4
Molecular Weight338.40 g/mol
Exact Mass338.15
IUPAC Name(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate
SMILESCc1cc(=O)oc2cc(OC(=O)C3C4CC5CC(C4)CC3C5)ccc12
InChIInChI=1S/C21H22O4/c1-11-4-19(22)25-18-10-16(2-3-17(11)18)24-21(23)20-14-6-12-5-13(8-14)9-15(20)7-12/h2-4,10,12-15,20H,5-9H2,1H3
InChIKeyVDLSZAXHEFXFAR-UHFFFAOYSA-N
XLogP4.08
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-methyl-2-oxochromen-7-yl) (2R)-pyrrolidine-2-carboxylate;hydrochloride
CID 52993282
(4-methyl-2-oxochromen-7-yl) 2-methylpropanoate
CID 728527
(4-methyl-2-oxochromen-7-yl) 2-(4-methylpiperazin-1-yl)acetate
CID 166610984
(4-methyl-2-oxochromen-7-yl) 3-aminopropanoate chloride
CID 21180090
7-dihydroxyphosphinothioyloxy-4-methylchromen-2-one
CID 87105987
(4-methyl-2-oxochromen-7-yl) 2-chlorobenzoate
CID 802470
(4-methyl-2-oxochromen-7-yl) 2,2-diphenylacetate
CID 983535
4-methyl-7-[(1R,2S,3R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]oxychromen-2-one
CID 95401077
(4-methyl-2-oxochromen-7-yl) 2-cyclopent-2-en-1-ylacetate
CID 16561735
(4-methyl-2-oxochromen-7-yl) 2-[(1S)-cyclopent-2-en-1-yl]acetate
CID 26192868
2-(4-methyl-2-oxochromen-7-yl)oxypropanoic acid
CID 2787139
(4-methyl-2-oxochromen-7-yl) 2-(3,5-dimethylphenoxy)acetate
CID 7727595

Frequently Asked Questions

What is the IUPAC name of (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate?
The IUPAC name of (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate (CID 75459738) is (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate.
What is the SMILES notation for (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate?
The canonical SMILES for (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate is Cc1cc(=O)oc2cc(OC(=O)C3C4CC5CC(C4)CC3C5)ccc12.
What is the InChIKey of (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate?
The InChIKey is VDLSZAXHEFXFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O4/c1-11-4-19(22)25-18-10-16(2-3-17(11)18)24-21(23)20-14-6-12-5-13(8-14)9-15(20)7-12/h2-4,10,12-15,20H,5-9H2,1H3.
What are the key properties of (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate?
(4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate has a molecular weight of 338.40 g/mol, XLogP of 4.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methyl-2-oxochromen-7-yl) adamantane-2-carboxylate is sourced from PubChem (CID 75459738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).