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

C18H19NO7 — CID 7785891

IUPAC(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cc(C)c(COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19NO7/c1-11-7-16(24-3)17(25-4)9-13(11)10-26-18(20)12-5-6-15(23-2)14(8-12)19(21)22/h5-9H,10H2,1-4H3
InChIKeyNZVOUUUUNFABQV-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.29
Rot. Bonds7

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

(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate (PubChem CID 7785891) has the molecular formula C18H19NO7 and a molecular weight of 361.35 g/mol. Its IUPAC name is (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate.

Molecular Properties

Compound Name(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
PubChem CID7785891
Molecular FormulaC18H19NO7
Molecular Weight361.35 g/mol
Exact Mass361.12
IUPAC Name(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate
SMILESCOc1cc(C)c(COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H19NO7/c1-11-7-16(24-3)17(25-4)9-13(11)10-26-18(20)12-5-6-15(23-2)14(8-12)19(21)22/h5-9H,10H2,1-4H3
InChIKeyNZVOUUUUNFABQV-UHFFFAOYSA-N
XLogP3.29
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.29
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-ethoxy-3-nitrobenzoate
CID 9389518
(2-bromophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 7381990
(2-nitrophenyl)methyl 3,4-dimethoxybenzoate
CID 3965784
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 4-methoxy-3-nitrobenzoate
CID 8708284
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 4-methoxy-3-nitrobenzoate
CID 2448007
(2-methylphenyl)methyl 4-ethoxy-3-nitrobenzoate
CID 9389545
(4-cyanophenyl)methyl 4-methoxy-3-nitrobenzoate
CID 2673309
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152
[2-[2-[[2-(4-methoxy-3-nitrobenzoyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 4-methoxy-3-nitrobenzoate
CID 16796657
(4,5-dimethoxy-2-methylphenyl)methyl 3-bromobenzoate
CID 7663223
(2,4,6-trimethylphenyl) 4-methoxy-3-nitrobenzoate
CID 8915402
2-amino-1-(4-methoxy-3-nitrophenyl)ethanone
CID 7176072

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate?
The IUPAC name of (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate (CID 7785891) is (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate.
What is the SMILES notation for (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate?
The canonical SMILES for (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate is COc1cc(C)c(COC(=O)c2ccc(OC)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate?
The InChIKey is NZVOUUUUNFABQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO7/c1-11-7-16(24-3)17(25-4)9-13(11)10-26-18(20)12-5-6-15(23-2)14(8-12)19(21)22/h5-9H,10H2,1-4H3.
What are the key properties of (4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate?
(4,5-dimethoxy-2-methylphenyl)methyl 4-methoxy-3-nitrobenzoate has a molecular weight of 361.35 g/mol, XLogP of 3.29, 7 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-methoxy-3-nitrobenzoate is sourced from PubChem (CID 7785891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).