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

C21H19ClO4 — CID 42154879

IUPAC3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
InChIInChI=1S/C21H19ClO4/c1-12-16-10-18(22)20(25-14(3)13(2)23)11-19(16)26-21(24)17(12)9-15-7-5-4-6-8-15/h4-8,10-11,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyXYHFYOHLYNBENE-CQSZACIVSA-N
MW370.83 g/mol
LogP4.70
Rot. Bonds5

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

3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one (PubChem CID 42154879) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one.

Molecular Properties

Compound Name3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
PubChem CID42154879
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one
SMILESCC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl
InChIInChI=1S/C21H19ClO4/c1-12-16-10-18(22)20(25-14(3)13(2)23)11-19(16)26-21(24)17(12)9-15-7-5-4-6-8-15/h4-8,10-11,14H,9H2,1-3H3/t14-/m1/s1
InChIKeyXYHFYOHLYNBENE-CQSZACIVSA-N
XLogP4.70
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.83
LogP ≤ 54.70
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

6-chloro-3-hexyl-4-methyl-7-[(2S)-3-oxobutan-2-yl]oxychromen-2-one
CID 40545511
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
methyl (2S)-2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxy-2-phenylacetate
CID 42235094
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 21024393
(2S)-2-(3-benzyl-4,7-dimethyl-2-oxochromen-5-yl)oxypropanoic acid
CID 1342333
3-benzyl-6-chloro-4-methyl-7-(2H-tetrazol-5-ylmethoxy)chromen-2-one
CID 2045768
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 2019019
ethyl (2R)-2-(3,6-dichloro-4-methyl-2-oxochromen-7-yl)oxypropanoate
CID 681430
(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl) (2R)-2-[(4-methylphenyl)sulfonylamino]hexanoate
CID 2068596
(3-benzyl-6-chloro-4-iodo-2-oxochromen-7-yl) N,N-dimethylcarbamate
CID 89233759
methyl 2-[2-(3-benzyl-6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole-3-carboxylate
CID 3738466

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one?
The IUPAC name of 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one (CID 42154879) is 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one.
What is the SMILES notation for 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one?
The canonical SMILES for 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one is CC(=O)[C@@H](C)Oc1cc2oc(=O)c(Cc3ccccc3)c(C)c2cc1Cl.
What is the InChIKey of 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one?
The InChIKey is XYHFYOHLYNBENE-CQSZACIVSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-12-16-10-18(22)20(25-14(3)13(2)23)11-19(16)26-21(24)17(12)9-15-7-5-4-6-8-15/h4-8,10-11,14H,9H2,1-3H3/t14-/m1/s1.
What are the key properties of 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one?
3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one has a molecular weight of 370.83 g/mol, XLogP of 4.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-6-chloro-4-methyl-7-[(2R)-3-oxobutan-2-yl]oxychromen-2-one is sourced from PubChem (CID 42154879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).