methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate

C20H22N2O8 — CID 175533317

IUPACmethyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCc2ccc(OC)c(C(N)=O)c2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O8/c1-27-16-7-6-12(9-14(16)19(21)23)5-4-8-30-18-10-13(20(24)29-3)15(22(25)26)11-17(18)28-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,23)
InChIKeyAQHUQZSXFKHREY-UHFFFAOYSA-N
MW418.40 g/mol
LogP2.51
Rot. Bonds10

About methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate

methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate (PubChem CID 175533317) has the molecular formula C20H22N2O8 and a molecular weight of 418.40 g/mol. Its IUPAC name is methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Namemethyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
PubChem CID175533317
Molecular FormulaC20H22N2O8
Molecular Weight418.40 g/mol
Exact Mass418.14
IUPAC Namemethyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate
SMILESCOC(=O)c1cc(OCCCc2ccc(OC)c(C(N)=O)c2)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C20H22N2O8/c1-27-16-7-6-12(9-14(16)19(21)23)5-4-8-30-18-10-13(20(24)29-3)15(22(25)26)11-17(18)28-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,23)
InChIKeyAQHUQZSXFKHREY-UHFFFAOYSA-N
XLogP2.51
TPSA140.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 5-[3-[[2-(4-fluorophenyl)acetyl]amino]propoxy]-4-methoxy-2-nitrobenzoate
CID 164580185
methyl 5-methoxy-2-nitro-4-phenylmethoxybenzoate
CID 22667033
(4-methoxy-2-nitrophenyl) 5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzoate
CID 55467373
methyl 7-(3-chloropropoxy)-6-methoxy-3-nitronaphthalene-2-carboxylate
CID 11100298
methyl 4-methoxy-5-[3-[(4-methoxybenzoyl)amino]propoxy]-2-nitrobenzoate
CID 164580210
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
CID 15329169
methyl 3,4-bis(trideuteriomethoxy)benzoate;methyl 2-nitro-4,5-bis(trideuteriomethoxy)benzoate
CID 158112474
methyl 5-[(4,5-dimethoxy-2-nitrobenzoyl)oxymethyl]furan-2-carboxylate
CID 2530772
N-[(4-butoxy-3-methoxyphenyl)methyl]-5-methoxy-4-(2-methoxyethoxy)-2-nitrobenzamide
CID 55706342
1-[4-(3-chloropropoxy)-5-methoxy-2-nitrophenyl]ethanone
CID 71743727
2-(4-methoxyphenoxy)ethyl 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666572
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883

Frequently Asked Questions

What is the IUPAC name of methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate?
The IUPAC name of methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate (CID 175533317) is methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate?
The canonical SMILES for methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate is COC(=O)c1cc(OCCCc2ccc(OC)c(C(N)=O)c2)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate?
The InChIKey is AQHUQZSXFKHREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O8/c1-27-16-7-6-12(9-14(16)19(21)23)5-4-8-30-18-10-13(20(24)29-3)15(22(25)26)11-17(18)28-2/h6-7,9-11H,4-5,8H2,1-3H3,(H2,21,23).
What are the key properties of methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate?
methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate has a molecular weight of 418.40 g/mol, XLogP of 2.51, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[3-(3-carbamoyl-4-methoxyphenyl)propoxy]-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 175533317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).