(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C21H17ClO7 — CID 7645851

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc2c1OCCO2
InChIInChI=1S/C21H17ClO7/c1-11-5-16-14(9-15(11)22)13(8-19(23)29-16)10-28-21(24)12-6-17(25-2)20-18(7-12)26-3-4-27-20/h5-9H,3-4,10H2,1-2H3
InChIKeyVKVYOXOLDCPJKG-UHFFFAOYSA-N
MW416.81 g/mol
LogP3.89
Rot. Bonds4

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7645851) has the molecular formula C21H17ClO7 and a molecular weight of 416.81 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7645851
Molecular FormulaC21H17ClO7
Molecular Weight416.81 g/mol
Exact Mass416.07
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc2c1OCCO2
InChIInChI=1S/C21H17ClO7/c1-11-5-16-14(9-15(11)22)13(8-19(23)29-16)10-28-21(24)12-6-17(25-2)20-18(7-12)26-3-4-27-20/h5-9H,3-4,10H2,1-2H3
InChIKeyVKVYOXOLDCPJKG-UHFFFAOYSA-N
XLogP3.89
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.81
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-(methoxymethyl)benzoate
CID 7587927
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 2-methoxyacetate
CID 7775949
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-fluorobenzoate
CID 8612244
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-nitrobenzoate
CID 7834811
(2-bromophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067189
(2-chloro-6-fluorophenyl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066853

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7645851) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is COc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(Cl)cc23)cc2c1OCCO2.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is VKVYOXOLDCPJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO7/c1-11-5-16-14(9-15(11)22)13(8-19(23)29-16)10-28-21(24)12-6-17(25-2)20-18(7-12)26-3-4-27-20/h5-9H,3-4,10H2,1-2H3.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 416.81 g/mol, XLogP of 3.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7645851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).