3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one

C22H22O5 — CID 3786684

IUPAC3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one
SMILESCC1(C)CC(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CCO1
InChIInChI=1S/C22H22O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyLLGJIUDIWXHKSJ-UHFFFAOYSA-N
MW366.41 g/mol
LogP4.10
Rot. Bonds4

About 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one

3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one (PubChem CID 3786684) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one.

Molecular Properties

Compound Name3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one
PubChem CID3786684
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one
SMILESCC1(C)CC(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CCO1
InChIInChI=1S/C22H22O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3
InChIKeyLLGJIUDIWXHKSJ-UHFFFAOYSA-N
XLogP4.10
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

3-(2-methylprop-2-enoxy)benzo[c]chromen-6-one
CID 721848
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
propan-2-yl 2-(6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 701972
3-(2-chloroprop-2-enoxy)benzo[c]chromen-6-one
CID 806874
N-benzyl-2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 171617266
3-[2-(3a,4-dihydro-1,3-benzodioxol-5-yl)-2-oxoethoxy]benzo[c]chromen-6-one
CID 123262895
2-[[2-(6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]butanoic acid
CID 3322999
3-[(2S)-3-oxobutan-2-yl]oxybenzo[c]chromen-6-one
CID 914972
3-phenylmethoxybenzo[c]chromen-6-one
CID 2787564
1-[(4R)-2,2-dimethyloxan-4-yl]-2-phenylethanone
CID 915167
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4914850
8-methoxy-3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzo[c]chromen-6-one
CID 2938022

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The IUPAC name of 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one (CID 3786684) is 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one.
What is the SMILES notation for 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The canonical SMILES for 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one is CC1(C)CC(C(=O)COc2ccc3c(c2)oc(=O)c2ccccc23)CCO1.
What is the InChIKey of 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
The InChIKey is LLGJIUDIWXHKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O5/c1-22(2)12-14(9-10-26-22)19(23)13-25-15-7-8-17-16-5-3-4-6-18(16)21(24)27-20(17)11-15/h3-8,11,14H,9-10,12-13H2,1-2H3.
What are the key properties of 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one?
3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one has a molecular weight of 366.41 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,2-dimethyloxan-4-yl)-2-oxoethoxy]benzo[c]chromen-6-one is sourced from PubChem (CID 3786684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).