2-(adamantane-1-carbonyl)benzo[f]chromen-3-one

C24H22O3 — CID 13067769

IUPAC2-(adamantane-1-carbonyl)benzo[f]chromen-3-one
SMILESO=C(c1cc2c(ccc3ccccc32)oc1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H22O3/c25-22(24-11-14-7-15(12-24)9-16(8-14)13-24)20-10-19-18-4-2-1-3-17(18)5-6-21(19)27-23(20)26/h1-6,10,14-16H,7-9,11-13H2
InChIKeyDZCIQLNSJVINEB-UHFFFAOYSA-N
MW358.44 g/mol
LogP5.35
Rot. Bonds2

About 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one

2-(adamantane-1-carbonyl)benzo[f]chromen-3-one (PubChem CID 13067769) has the molecular formula C24H22O3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(adamantane-1-carbonyl)benzo[f]chromen-3-one
PubChem CID13067769
Molecular FormulaC24H22O3
Molecular Weight358.44 g/mol
Exact Mass358.16
IUPAC Name2-(adamantane-1-carbonyl)benzo[f]chromen-3-one
SMILESO=C(c1cc2c(ccc3ccccc32)oc1=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C24H22O3/c25-22(24-11-14-7-15(12-24)9-16(8-14)13-24)20-10-19-18-4-2-1-3-17(18)5-6-21(19)27-23(20)26/h1-6,10,14-16H,7-9,11-13H2
InChIKeyDZCIQLNSJVINEB-UHFFFAOYSA-N
XLogP5.35
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Adapalene
CID 60164
Beta-Naphthoflavone
CID 2361
Cra 13
CID 9799417
Ethyl 3-oxo-3H-naphtho(2,1-b)pyran-2-carboxylate
CID 69774
3-Oxo-3H-naphtho[2,1-b]pyran-2-carboxylic acid
CID 737853
Acetyl-podocarpic dimer
CID 9830426
9,10-Anthracenedione, 1,5-diphenoxy-
CID 6699
3-(Benzoyloxy)estra-1,3,5(10)-trien-17-one
CID 15818351
2-acetyl-3H-benzo(f)chromen-3-one
CID 748172
2-benzoyl-1H-benzo[f]chromen-3(2H)-one
CID 16805603
4-hydroxy-6,7-dimethyl-3-(naphthalen-1-ylmethyl)-2H-chromen-2-one
CID 54736423
4H-Naphtho(2,3-b)pyran-4-one, 2-phenyl-
CID 623342

Frequently Asked Questions

What is the IUPAC name of 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one?
The IUPAC name of 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one (CID 13067769) is 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one is O=C(c1cc2c(ccc3ccccc32)oc1=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one?
The InChIKey is DZCIQLNSJVINEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22O3/c25-22(24-11-14-7-15(12-24)9-16(8-14)13-24)20-10-19-18-4-2-1-3-17(18)5-6-21(19)27-23(20)26/h1-6,10,14-16H,7-9,11-13H2.
What are the key properties of 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one?
2-(adamantane-1-carbonyl)benzo[f]chromen-3-one has a molecular weight of 358.44 g/mol, XLogP of 5.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(adamantane-1-carbonyl)benzo[f]chromen-3-one is sourced from PubChem (CID 13067769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).