(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate

C23H26O4 — CID 7867041

IUPAC(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
SMILESCCc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C23H26O4/c1-2-14-3-4-19-18(9-21(24)27-20(19)8-14)13-26-22(25)23-10-15-5-16(11-23)7-17(6-15)12-23/h3-4,8-9,15-17H,2,5-7,10-13H2,1H3
InChIKeyFAUPTMFRGRERQQ-UHFFFAOYSA-N
MW366.46 g/mol
LogP4.61
Rot. Bonds4

About (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate

(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate (PubChem CID 7867041) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate.

Molecular Properties

Compound Name(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
PubChem CID7867041
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate
SMILESCCc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1
InChIInChI=1S/C23H26O4/c1-2-14-3-4-19-18(9-21(24)27-20(19)8-14)13-26-22(25)23-10-15-5-16(11-23)7-17(6-15)12-23/h3-4,8-9,15-17H,2,5-7,10-13H2,1H3
InChIKeyFAUPTMFRGRERQQ-UHFFFAOYSA-N
XLogP4.61
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-7,8-dihydro-6H-cyclopenta[g]chromen-4-yl)methyl adamantane-1-carboxylate
CID 7514478
(7-methyl-2-oxochromen-4-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 3491815
(7-hydroxy-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 9271046
(7-methyl-2-oxochromen-4-yl)methyl 3-acetamidoadamantane-1-carboxylate
CID 42903813
(7-hydroxy-2-oxochromen-4-yl)methyl (2S)-2-(adamantane-1-carbonylamino)propanoate
CID 8888752
(7-ethyl-2-oxochromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 8014134
(7-ethyl-2-oxochromen-4-yl)methyl 2,5-dimethylthiophene-3-carboxylate
CID 8878180
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl (5S,7R)-3-chloroadamantane-1-carboxylate
CID 7843983
(7-ethyl-2-oxochromen-4-yl)methyl 2-oxo-1H-pyridine-3-carboxylate
CID 4789903
(7-ethyl-2-oxochromen-4-yl)methyl pyridine-3-carboxylate
CID 9413628

Frequently Asked Questions

What is the IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The IUPAC name of (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate (CID 7867041) is (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate.
What is the SMILES notation for (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The canonical SMILES for (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate is CCc1ccc2c(COC(=O)C34CC5CC(CC(C5)C3)C4)cc(=O)oc2c1.
What is the InChIKey of (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
The InChIKey is FAUPTMFRGRERQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26O4/c1-2-14-3-4-19-18(9-21(24)27-20(19)8-14)13-26-22(25)23-10-15-5-16(11-23)7-17(6-15)12-23/h3-4,8-9,15-17H,2,5-7,10-13H2,1H3.
What are the key properties of (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate?
(7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 4.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-ethyl-2-oxochromen-4-yl)methyl adamantane-1-carboxylate is sourced from PubChem (CID 7867041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).