(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate

C19H19NO8 — CID 8666714

IUPAC(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2cccc(C(=O)OC)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19NO8/c1-4-27-17-9-14(15(20(23)24)10-16(17)25-2)19(22)28-11-12-6-5-7-13(8-12)18(21)26-3/h5-10H,4,11H2,1-3H3
InChIKeyYNBQPEDMNDDEGK-UHFFFAOYSA-N
MW389.36 g/mol
LogP3.15
Rot. Bonds8

About (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate

(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 8666714) has the molecular formula C19H19NO8 and a molecular weight of 389.36 g/mol. Its IUPAC name is (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID8666714
Molecular FormulaC19H19NO8
Molecular Weight389.36 g/mol
Exact Mass389.11
IUPAC Name(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOc1cc(C(=O)OCc2cccc(C(=O)OC)c2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H19NO8/c1-4-27-17-9-14(15(20(23)24)10-16(17)25-2)19(22)28-11-12-6-5-7-13(8-12)18(21)26-3/h5-10H,4,11H2,1-3H3
InChIKeyYNBQPEDMNDDEGK-UHFFFAOYSA-N
XLogP3.15
TPSA114.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 53.15
H-Bond Donors ≤ 50
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

(2-nitrophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666474
pyridin-2-ylmethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 38123406
(2-bromophenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666657
(2-bromophenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125094
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(5-acetyl-2-ethoxyphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124873
(4-pyrazol-1-ylphenyl)methyl 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 40765016
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
(2,6-dimethylphenyl) 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 9044040
(2-phenyl-1,3-thiazol-4-yl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666399
(3-methoxycarbonylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 957248
(3-methoxycarbonylphenyl)methyl 4-methyl-3-nitrobenzoate
CID 957055

Frequently Asked Questions

What is the IUPAC name of (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 8666714) is (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOc1cc(C(=O)OCc2cccc(C(=O)OC)c2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is YNBQPEDMNDDEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO8/c1-4-27-17-9-14(15(20(23)24)10-16(17)25-2)19(22)28-11-12-6-5-7-13(8-12)18(21)26-3/h5-10H,4,11H2,1-3H3.
What are the key properties of (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate?
(3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 389.36 g/mol, XLogP of 3.15, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methoxycarbonylphenyl)methyl 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 8666714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).