6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one

C18H21ClO4 — CID 886362

IUPAC6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)c(Cl)cc12
InChIInChI=1S/C18H21ClO4/c1-5-6-11-7-17(21)23-14-9-15(13(19)8-12(11)14)22-10-16(20)18(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyFOOVIFOCGRNSQU-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.39
Rot. Bonds5

About 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one

6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one (PubChem CID 886362) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
PubChem CID886362
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Name6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)c(Cl)cc12
InChIInChI=1S/C18H21ClO4/c1-5-6-11-7-17(21)23-14-9-15(13(19)8-12(11)14)22-10-16(20)18(2,3)4/h7-9H,5-6,10H2,1-4H3
InChIKeyFOOVIFOCGRNSQU-UHFFFAOYSA-N
XLogP4.39
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.39
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

7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
6-chloro-7-(2-chloroprop-2-enoxy)-4-ethylchromen-2-one
CID 805749
4-butyl-6-chloro-7-[2-(4-fluorophenyl)-2-oxoethoxy]chromen-2-one
CID 2254928
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
6-chloro-4-ethyl-7-phenacyloxychromen-2-one
CID 4914995
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
CID 23911560
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-propylacetamide
CID 4823145
(6-chloro-2-oxo-4-propylchromen-7-yl) 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylacetate
CID 5221871
tert-butyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 854694

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one (CID 886362) is 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCC(=O)C(C)(C)C)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one?
The InChIKey is FOOVIFOCGRNSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-5-6-11-7-17(21)23-14-9-15(13(19)8-12(11)14)22-10-16(20)18(2,3)4/h7-9H,5-6,10H2,1-4H3.
What are the key properties of 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one?
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one has a molecular weight of 336.82 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one is sourced from PubChem (CID 886362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).