(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate

C21H18F2O6 — CID 4544932

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OC(F)F
InChIInChI=1S/C21H18F2O6/c1-11-4-6-15-14(9-18(24)29-19(15)12(11)2)10-27-20(25)13-5-7-16(28-21(22)23)17(8-13)26-3/h4-9,21H,10H2,1-3H3
InChIKeyZYKCUNLYSFGRNG-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.38
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate

(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (PubChem CID 4544932) has the molecular formula C21H18F2O6 and a molecular weight of 404.37 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
PubChem CID4544932
Molecular FormulaC21H18F2O6
Molecular Weight404.37 g/mol
Exact Mass404.11
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OC(F)F
InChIInChI=1S/C21H18F2O6/c1-11-4-6-15-14(9-18(24)29-19(15)12(11)2)10-27-20(25)13-5-7-16(28-21(22)23)17(8-13)26-3/h4-9,21H,10H2,1-3H3
InChIKeyZYKCUNLYSFGRNG-UHFFFAOYSA-N
XLogP4.38
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate (CID 4544932) is (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is COc1cc(C(=O)OCc2cc(=O)oc3c(C)c(C)ccc23)ccc1OC(F)F.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
The InChIKey is ZYKCUNLYSFGRNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2O6/c1-11-4-6-15-14(9-18(24)29-19(15)12(11)2)10-27-20(25)13-5-7-16(28-21(22)23)17(8-13)26-3/h4-9,21H,10H2,1-3H3.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate?
(7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate has a molecular weight of 404.37 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl 4-(difluoromethoxy)-3-methoxybenzoate is sourced from PubChem (CID 4544932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).