(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

C21H19ClO6 — CID 7362858

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc(Cl)c1OC
InChIInChI=1S/C21H19ClO6/c1-11-5-15-14(9-19(23)28-17(15)6-12(11)2)10-27-21(24)13-7-16(22)20(26-4)18(8-13)25-3/h5-9H,10H2,1-4H3
InChIKeyHKLDGTYNRGZPHY-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.44
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7362858) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
PubChem CID7362858
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc(Cl)c1OC
InChIInChI=1S/C21H19ClO6/c1-11-5-15-14(9-19(23)28-17(15)6-12(11)2)10-27-21(24)13-7-16(22)20(26-4)18(8-13)25-3/h5-9H,10H2,1-4H3
InChIKeyHKLDGTYNRGZPHY-UHFFFAOYSA-N
XLogP4.44
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6-ethyl-7-hydroxy-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7681334
(7-bromo-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 16513467
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558613
(7-methoxy-2-oxochromen-4-yl)methyl 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7654387
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-ethoxy-4-methoxybenzoate
CID 7558646
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645851
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxybenzoate
CID 7861892
(7-methoxy-2-oxochromen-4-yl)methyl 3,4,5-trimethoxybenzoate
CID 3971708
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5,6-dichloropyridine-3-carboxylate
CID 8021608
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(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

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate (CID 7362858) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)cc(Cl)c1OC.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is HKLDGTYNRGZPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-11-5-15-14(9-19(23)28-17(15)6-12(11)2)10-27-21(24)13-7-16(22)20(26-4)18(8-13)25-3/h5-9H,10H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 402.83 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7362858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).