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

C29H30N4O12 — CID 87516797

IUPAC3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
SMILESCN(CCOc1cc(OCCN(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H30N4O12/c1-30(28(36)44-18-20-3-7-23(8-4-20)32(38)39)11-13-42-25-15-22(27(34)35)16-26(17-25)43-14-12-31(2)29(37)45-19-21-5-9-24(10-6-21)33(40)41/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,34,35)
InChIKeyBNSKQSHPNSIHJF-UHFFFAOYSA-N
MW626.58 g/mol
LogP4.50
Rot. Bonds15

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

3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid (PubChem CID 87516797) has the molecular formula C29H30N4O12 and a molecular weight of 626.58 g/mol. Its IUPAC name is 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
PubChem CID87516797
Molecular FormulaC29H30N4O12
Molecular Weight626.58 g/mol
Exact Mass626.19
IUPAC Name3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
SMILESCN(CCOc1cc(OCCN(C)C(=O)OCc2ccc([N+](=O)[O-])cc2)cc(C(=O)O)c1)C(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C29H30N4O12/c1-30(28(36)44-18-20-3-7-23(8-4-20)32(38)39)11-13-42-25-15-22(27(34)35)16-26(17-25)43-14-12-31(2)29(37)45-19-21-5-9-24(10-6-21)33(40)41/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,34,35)
InChIKeyBNSKQSHPNSIHJF-UHFFFAOYSA-N
XLogP4.50
TPSA201.12 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.58
LogP ≤ 54.50
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'}

Analyze 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-bis[2-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid
CID 87516371
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-2-(4-nitrophenyl)acetamide
CID 46637977
(4-nitrophenyl) 2-[methyl(phenylmethoxycarbonyl)amino]acetate
CID 21283416
4-[(4-nitrobenzoyl)oxymethyl]benzoic acid
CID 126210852
(4-nitrophenyl)methyl N-carbamimidoyl-N-[(4-nitrophenyl)methoxycarbonyl]carbamate
CID 138104081
benzyl N-methyl-N-(4-nitrophenyl)carbamate
CID 102148526
2-[carboxylatomethyl-[(4-nitrophenyl)methoxycarbonyl]amino]acetate
CID 7242960
(4-nitrophenyl)methyl N-methyl-N-[[(3S)-pyrrolidin-3-yl]methyl]carbamate
CID 11098355
(4-nitrophenyl)methyl 3-(dimethylamino)benzoate
CID 2365158
1,3-dimethoxy-5-[(4-nitrophenyl)methoxy]benzene
CID 7707175
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
3-[(4-nitrophenyl)methoxy]benzamide
CID 18354598

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The IUPAC name of 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid (CID 87516797) is 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid.
What is the SMILES notation for 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The canonical SMILES for 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid is CN(CCOc1cc(OCCN(C)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-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
The InChIKey is BNSKQSHPNSIHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O12/c1-30(28(36)44-18-20-3-7-23(8-4-20)32(38)39)11-13-42-25-15-22(27(34)35)16-26(17-25)43-14-12-31(2)29(37)45-19-21-5-9-24(10-6-21)33(40)41/h3-10,15-17H,11-14,18-19H2,1-2H3,(H,34,35).
What are the key properties of 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid?
3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid has a molecular weight of 626.58 g/mol, XLogP of 4.50, 15 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[2-[methyl-[(4-nitrophenyl)methoxycarbonyl]amino]ethoxy]benzoic acid is sourced from PubChem (CID 87516797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).