(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate

C19H21NO7 — CID 9389518

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2cc(OC)c(OC)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO7/c1-5-26-16-7-6-13(9-15(16)20(22)23)19(21)27-11-14-10-18(25-4)17(24-3)8-12(14)2/h6-10H,5,11H2,1-4H3
InChIKeyAADUMPPVWCRBMP-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.68
Rot. Bonds8

About (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate

(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate (PubChem CID 9389518) has the molecular formula C19H21NO7 and a molecular weight of 375.38 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
PubChem CID9389518
Molecular FormulaC19H21NO7
Molecular Weight375.38 g/mol
Exact Mass375.13
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
SMILESCCOc1ccc(C(=O)OCc2cc(OC)c(OC)cc2C)cc1[N+](=O)[O-]
InChIInChI=1S/C19H21NO7/c1-5-26-16-7-6-13(9-15(16)20(22)23)19(21)27-11-14-10-18(25-4)17(24-3)8-12(14)2/h6-10H,5,11H2,1-4H3
InChIKeyAADUMPPVWCRBMP-UHFFFAOYSA-N
XLogP3.68
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7785891
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(4-nitrophenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389583
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
4-ethoxy-N'-(3-methoxy-4-propan-2-yloxybenzoyl)-3-nitrobenzohydrazide
CID 9392138
[2-(4-chlorophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9389605
[2-(4-bromophenyl)-2-oxoethyl] 4-ethoxy-3-nitrobenzoate
CID 9390776
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(5-acetyl-2-ethoxyphenyl)methyl 3,4-dimethoxybenzoate
CID 2630514
[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methyl 4-ethoxy-3-nitrobenzoate
CID 9390927

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate (CID 9389518) is (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate is CCOc1ccc(C(=O)OCc2cc(OC)c(OC)cc2C)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
The InChIKey is AADUMPPVWCRBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO7/c1-5-26-16-7-6-13(9-15(16)20(22)23)19(21)27-11-14-10-18(25-4)17(24-3)8-12(14)2/h6-10H,5,11H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate has a molecular weight of 375.38 g/mol, XLogP of 3.68, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate is sourced from PubChem (CID 9389518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).