3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid

C31H34N4O12 — CID 87516371

IUPAC3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
SMILESCCN(CCOc1cc(OCCN(CC)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H34N4O12/c1-3-32(30(38)46-20-22-5-9-25(10-6-22)34(40)41)13-15-44-27-17-24(29(36)37)18-28(19-27)45-16-14-33(4-2)31(39)47-21-23-7-11-26(12-8-23)35(42)43/h5-12,17-19H,3-4,13-16,20-21H2,1-2H3,(H,36,37)
InChIKeyZZZOLUPKWOHTLE-UHFFFAOYSA-N
MW654.63 g/mol
LogP5.28
Rot. Bonds17

About 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid

3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid (PubChem CID 87516371) has the molecular formula C31H34N4O12 and a molecular weight of 654.63 g/mol. Its IUPAC name is 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
PubChem CID87516371
Molecular FormulaC31H34N4O12
Molecular Weight654.63 g/mol
Exact Mass654.22
IUPAC Name3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
SMILESCCN(CCOc1cc(OCCN(CC)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C31H34N4O12/c1-3-32(30(38)46-20-22-5-9-25(10-6-22)34(40)41)13-15-44-27-17-24(29(36)37)18-28(19-27)45-16-14-33(4-2)31(39)47-21-23-7-11-26(12-8-23)35(42)43/h5-12,17-19H,3-4,13-16,20-21H2,1-2H3,(H,36,37)
InChIKeyZZZOLUPKWOHTLE-UHFFFAOYSA-N
XLogP5.28
TPSA201.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500654.63
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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

3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
CID 87516797
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
N-ethyl-N-[2-(4-methoxyphenoxy)ethyl]-3,5-dinitrobenzamide;methane
CID 158645536
3-[3-(3-nitrophenoxy)propoxy]-5-octadecoxybenzoic acid
CID 19091760
N,N-diethylethanamine;(4-nitrophenyl)methyl 2-oxoacetate;hydrate
CID 88663538
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
benzyl 2-[2-(diethylamino)ethoxy]-4-nitrobenzoate
CID 18180237
(4-nitrophenyl)methyl 3,4,5-triethoxybenzoate
CID 3446205
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 46637977

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid (CID 87516371) is 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid is CCN(CCOc1cc(OCCN(CC)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The InChIKey is ZZZOLUPKWOHTLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O12/c1-3-32(30(38)46-20-22-5-9-25(10-6-22)34(40)41)13-15-44-27-17-24(29(36)37)18-28(19-27)45-16-14-33(4-2)31(39)47-21-23-7-11-26(12-8-23)35(42)43/h5-12,17-19H,3-4,13-16,20-21H2,1-2H3,(H,36,37).
What are the key properties of 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid has a molecular weight of 654.63 g/mol, XLogP of 5.28, 17 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 87516371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).