(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate

C21H18Cl2O4 — CID 5026475

IUPAC(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C(C)C
InChIInChI=1S/C21H18Cl2O4/c1-11(2)15-9-16-14(8-20(24)27-19(16)6-12(15)3)10-26-21(25)13-4-5-17(22)18(23)7-13/h4-9,11H,10H2,1-3H3
InChIKeyBXTTZKUSPSSLDY-UHFFFAOYSA-N
MW405.28 g/mol
LogP5.89
Rot. Bonds4

About (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate

(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate (PubChem CID 5026475) has the molecular formula C21H18Cl2O4 and a molecular weight of 405.28 g/mol. Its IUPAC name is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
PubChem CID5026475
Molecular FormulaC21H18Cl2O4
Molecular Weight405.28 g/mol
Exact Mass404.06
IUPAC Name(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate
SMILESCc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C(C)C
InChIInChI=1S/C21H18Cl2O4/c1-11(2)15-9-16-14(8-20(24)27-19(16)6-12(15)3)10-26-21(25)13-4-5-17(22)18(23)7-13/h4-9,11H,10H2,1-3H3
InChIKeyBXTTZKUSPSSLDY-UHFFFAOYSA-N
XLogP5.89
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.28
LogP ≤ 55.89
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 3,4-dimethylbenzoate
CID 4591948
(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 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-3-nitrobenzoate
CID 4014516
(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 2-chloro-4-nitrobenzoate
CID 4680999
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(1,3-dioxoisoindol-2-yl)benzoate
CID 3495143
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-bromofuran-2-carboxylate
CID 4574680
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-(phenylsulfamoyl)benzoate
CID 3977110
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 7718271
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-methyl-1,3-thiazole-5-carboxylate
CID 55769065

Frequently Asked Questions

What is the IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate?
The IUPAC name of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate (CID 5026475) is (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate.
What is the SMILES notation for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate?
The canonical SMILES for (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate is Cc1cc2oc(=O)cc(COC(=O)c3ccc(Cl)c(Cl)c3)c2cc1C(C)C.
What is the InChIKey of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate?
The InChIKey is BXTTZKUSPSSLDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2O4/c1-11(2)15-9-16-14(8-20(24)27-19(16)6-12(15)3)10-26-21(25)13-4-5-17(22)18(23)7-13/h4-9,11H,10H2,1-3H3.
What are the key properties of (7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate?
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dichlorobenzoate has a molecular weight of 405.28 g/mol, XLogP of 5.89, 4 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 3,4-dichlorobenzoate is sourced from PubChem (CID 5026475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).