6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one

C20H25ClO4 — CID 40545511

IUPAC6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCCCCCCc1c(C)c2cc(Cl)c(O[C@@H](C)C(C)=O)cc2oc1=O
InChIInChI=1S/C20H25ClO4/c1-5-6-7-8-9-15-12(2)16-10-17(21)19(24-14(4)13(3)22)11-18(16)25-20(15)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyGBRFZXMPTVGIMG-AWEZNQCLSA-N
MW364.87 g/mol
LogP5.23
Rot. Bonds8

About 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one

6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one (PubChem CID 40545511) has the molecular formula C20H25ClO4 and a molecular weight of 364.87 g/mol. Its IUPAC name is 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
PubChem CID40545511
Molecular FormulaC20H25ClO4
Molecular Weight364.87 g/mol
Exact Mass364.14
IUPAC Name6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCCCCCCc1c(C)c2cc(Cl)c(O[C@@H](C)C(C)=O)cc2oc1=O
InChIInChI=1S/C20H25ClO4/c1-5-6-7-8-9-15-12(2)16-10-17(21)19(24-14(4)13(3)22)11-18(16)25-20(15)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1
InChIKeyGBRFZXMPTVGIMG-AWEZNQCLSA-N
XLogP5.23
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.87
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-3-hexyl-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545512
methyl 2-[6-chloro-4-methyl-2-oxo-7-(3-oxobutan-2-yloxy)chromen-3-yl]acetate
CID 2946152
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
CID 42154879
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
(6-chloro-3-hexyl-4-methyl-2-oxochromen-7-yl) 4-methoxybenzoate
CID 5093975
2-[2-(3-hexyl-4-methyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3842138
6-chloro-7-[1-(1,1-dioxo-1,4-thiazinan-4-yl)-1-oxopropan-2-yl]oxy-3,4-dimethylchromen-2-one
CID 171911644
3-butyl-6-hydroxy-7-methoxy-4-methylchromen-2-one
CID 19927645
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
6-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]hexanoic acid
CID 3849242
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
4-butyl-6-chloro-7-[(2S)-1-oxo-1-phenylpropan-2-yl]oxychromen-2-one
CID 2173891

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The IUPAC name of 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one (CID 40545511) is 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one.
What is the SMILES notation for 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The canonical SMILES for 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one is CCCCCCc1c(C)c2cc(Cl)c(O[C@@H](C)C(C)=O)cc2oc1=O.
What is the InChIKey of 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
The InChIKey is GBRFZXMPTVGIMG-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H25ClO4/c1-5-6-7-8-9-15-12(2)16-10-17(21)19(24-14(4)13(3)22)11-18(16)25-20(15)23/h10-11,14H,5-9H2,1-4H3/t14-/m0/s1.
What are the key properties of 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one?
6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one has a molecular weight of 364.87 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one is sourced from PubChem (CID 40545511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).