1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate

C20H22N2O7 — CID 15680744

IUPAC1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(O)cc(C)c(C(=O)OCCN(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O7/c1-12-11-15(23)18(19(24)28-4)17(13-7-5-6-8-14(13)22(26)27)16(12)20(25)29-10-9-21(2)3/h5-8,11,23H,9-10H2,1-4H3
InChIKeyDOSFCLSOMKFOSR-UHFFFAOYSA-N
MW402.40 g/mol
LogP2.78
Rot. Bonds7

About 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate

1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate (PubChem CID 15680744) has the molecular formula C20H22N2O7 and a molecular weight of 402.40 g/mol. Its IUPAC name is 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
PubChem CID15680744
Molecular FormulaC20H22N2O7
Molecular Weight402.40 g/mol
Exact Mass402.14
IUPAC Name1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1c(O)cc(C)c(C(=O)OCCN(C)C)c1-c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O7/c1-12-11-15(23)18(19(24)28-4)17(13-7-5-6-8-14(13)22(26)27)16(12)20(25)29-10-9-21(2)3/h5-8,11,23H,9-10H2,1-4H3
InChIKeyDOSFCLSOMKFOSR-UHFFFAOYSA-N
XLogP2.78
TPSA119.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

methyl 3-[2-(dimethylamino)ethoxy]-4-nitrobenzoate
CID 113223309
methyl 2,4-dimethyl-5-(2-nitrophenyl)-6-oxopyran-3-carboxylate
CID 132600613
2-[2,6-bis(2-nitrophenyl)phenoxy]-N,N-dimethylethanamine
CID 156868330
2-methoxyethyl 2,6-dimethyl-4-(2-nitrophenyl)-5-(pyridin-4-ylmethylcarbamoyl)pyridine-3-carboxylate
CID 163381594
propyl 2-methyl-6-nitrobenzoate
CID 43416519
methyl 2,3-dimethyl-6-nitrobenzoate
CID 134648368
2-(dimethylamino)ethyl anthracene-9-carboxylate
CID 71404240
ethyl 1,4-dimethyl-3-(2-nitrophenyl)pyrrole-2-carboxylate
CID 15814157
8-O-methyl 6-O-propan-2-yl 3-amino-2-benzoyl-5-methyl-7-(2-nitrophenyl)indolizine-6,8-dicarboxylate
CID 11813281
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
1-fluoro-2-nitrobenzene;methane;methyl 2-fluoro-6-hydroxybenzoate
CID 159155492
ethane;methyl 4-hydroxy-2-methyl-5-nitrobenzoate
CID 143821268

Frequently Asked Questions

What is the IUPAC name of 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate?
The IUPAC name of 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate (CID 15680744) is 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate is COC(=O)c1c(O)cc(C)c(C(=O)OCCN(C)C)c1-c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate?
The InChIKey is DOSFCLSOMKFOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O7/c1-12-11-15(23)18(19(24)28-4)17(13-7-5-6-8-14(13)22(26)27)16(12)20(25)29-10-9-21(2)3/h5-8,11,23H,9-10H2,1-4H3.
What are the key properties of 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate?
1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[2-(dimethylamino)ethyl] 3-O-methyl 4-hydroxy-6-methyl-2-(2-nitrophenyl)benzene-1,3-dicarboxylate is sourced from PubChem (CID 15680744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).