(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate

C21H19NO8 — CID 7235720

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H19NO8/c1-11-5-14-13(7-20(23)30-17(14)6-12(11)2)10-29-21(24)15-8-18(27-3)19(28-4)9-16(15)22(25)26/h5-9H,10H2,1-4H3
InChIKeyOZJQJMKBORJUET-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.69
Rot. Bonds6

About (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate

(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 7235720) has the molecular formula C21H19NO8 and a molecular weight of 413.38 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
PubChem CID7235720
Molecular FormulaC21H19NO8
Molecular Weight413.38 g/mol
Exact Mass413.11
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C21H19NO8/c1-11-5-14-13(7-20(23)30-17(14)6-12(11)2)10-29-21(24)15-8-18(27-3)19(28-4)9-16(15)22(25)26/h5-9H,10H2,1-4H3
InChIKeyOZJQJMKBORJUET-UHFFFAOYSA-N
XLogP3.69
TPSA118.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl 6-nitro-1,3-benzodioxole-5-carboxylate
CID 18194061
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4-amino-3-nitrobenzoate
CID 7891148
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,5-dimethoxybenzoate
CID 7561182
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-chloro-2-nitrobenzoate
CID 7851945
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-(dimethylamino)-5-nitrobenzoate
CID 7684739
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]-2-methylfuran-3-carboxylate
CID 2400855
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-chlorobenzoate
CID 7477032
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2-fluorobenzoate
CID 7864171
(6,7-dimethyl-2-oxochromen-4-yl)methyl 3-chloro-4,5-dimethoxybenzoate
CID 7362858
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(6,7-dimethyl-2-oxochromen-4-yl)methyl 2,4-difluorobenzoate
CID 7764002

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate (CID 7235720) is (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCc2cc(=O)oc3cc(C)c(C)cc23)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is OZJQJMKBORJUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO8/c1-11-5-14-13(7-20(23)30-17(14)6-12(11)2)10-29-21(24)15-8-18(27-3)19(28-4)9-16(15)22(25)26/h5-9H,10H2,1-4H3.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate?
(6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 413.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 7235720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).