(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate

C22H20ClFO4 — CID 7718271

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1cc2oc(=O)cc(COC(=O)Cc3c(F)cccc3Cl)c2cc1C(C)C
InChIInChI=1S/C22H20ClFO4/c1-12(2)15-9-16-14(8-22(26)28-20(16)7-13(15)3)11-27-21(25)10-17-18(23)5-4-6-19(17)24/h4-9,12H,10-11H2,1-3H3
InChIKeyXYLVGBMMAWNPRD-UHFFFAOYSA-N
MW402.85 g/mol
LogP5.30
Rot. Bonds5

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate (PubChem CID 7718271) has the molecular formula C22H20ClFO4 and a molecular weight of 402.85 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
PubChem CID7718271
Molecular FormulaC22H20ClFO4
Molecular Weight402.85 g/mol
Exact Mass402.10
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
SMILESCc1cc2oc(=O)cc(COC(=O)Cc3c(F)cccc3Cl)c2cc1C(C)C
InChIInChI=1S/C22H20ClFO4/c1-12(2)15-9-16-14(8-22(26)28-20(16)7-13(15)3)11-27-21(25)10-17-18(23)5-4-6-19(17)24/h4-9,12H,10-11H2,1-3H3
InChIKeyXYLVGBMMAWNPRD-UHFFFAOYSA-N
XLogP5.30
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.85
LogP ≤ 55.30
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-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl (E)-3-(2-chloro-6-fluorophenyl)prop-2-enoate
CID 7736380
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(4-chloro-2-methylphenoxy)acetate
CID 3488878
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
CID 5026475
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-chloro-6-fluorobenzoate
CID 7820522
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7872158
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(trifluoromethoxy)benzoate
CID 4043070
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(3,5-dimethylphenoxy)acetate
CID 7853760
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-chloro-4-nitrobenzoate
CID 4680999

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate (CID 7718271) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate is Cc1cc2oc(=O)cc(COC(=O)Cc3c(F)cccc3Cl)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate?
The InChIKey is XYLVGBMMAWNPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFO4/c1-12(2)15-9-16-14(8-22(26)28-20(16)7-13(15)3)11-27-21(25)10-17-18(23)5-4-6-19(17)24/h4-9,12H,10-11H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate has a molecular weight of 402.85 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate is sourced from PubChem (CID 7718271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).