3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one

C20H20O5 — CID 1332673

IUPAC3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OCC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C20H20O5/c1-20(2,3)18(21)11-24-13-6-8-15-14-7-5-12(23-4)9-16(14)19(22)25-17(15)10-13/h5-10H,11H2,1-4H3
InChIKeyTZDUNJUJCBEFLD-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.95
Rot. Bonds4

About 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one

3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one (PubChem CID 1332673) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
PubChem CID1332673
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one
SMILESCOc1ccc2c(c1)c(=O)oc1cc(OCC(=O)C(C)(C)C)ccc12
InChIInChI=1S/C20H20O5/c1-20(2,3)18(21)11-24-13-6-8-15-14-7-5-12(23-4)9-16(14)19(22)25-17(15)10-13/h5-10H,11H2,1-4H3
InChIKeyTZDUNJUJCBEFLD-UHFFFAOYSA-N
XLogP3.95
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'coumarin_A(2)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetate
CID 4914742
N,N-diethyl-2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 1072484
8-methoxy-3-[(4-methoxyphenyl)methoxy]benzo[c]chromen-6-one
CID 1347567
3-(3,3-dimethyl-2-oxobutoxy)-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4914813
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxypropanoic acid
CID 2906441
8-methoxy-3-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]benzo[c]chromen-6-one
CID 2938022
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)oxy-N-(oxolan-2-ylmethyl)acetamide
CID 4914850
2-(8-methoxy-6-oxobenzo[c]chromen-3-yl)acetamide
CID 175862262
3-chloro-8-methoxybenzo[c]chromen-6-one
CID 164598037
3-[4-(diethylamino)butoxy]-8-methoxybenzo[c]chromen-6-one
CID 169099666
2-(6-oxobenzo[c]chromen-3-yl)oxyacetamide
CID 782946
8-methoxy-6-oxobenzo[c]chromene-3-carbaldehyde
CID 14104558

Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one?
The IUPAC name of 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one (CID 1332673) is 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one.
What is the SMILES notation for 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one?
The canonical SMILES for 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one is COc1ccc2c(c1)c(=O)oc1cc(OCC(=O)C(C)(C)C)ccc12.
What is the InChIKey of 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one?
The InChIKey is TZDUNJUJCBEFLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-20(2,3)18(21)11-24-13-6-8-15-14-7-5-12(23-4)9-16(14)19(22)25-17(15)10-13/h5-10H,11H2,1-4H3.
What are the key properties of 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one?
3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one has a molecular weight of 340.38 g/mol, XLogP of 3.95, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethyl-2-oxobutoxy)-8-methoxybenzo[c]chromen-6-one is sourced from PubChem (CID 1332673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).