2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid

C20H20N2O7 — CID 4927617

IUPAC2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H20N2O7/c1-2-11-28-20(27)13-7-9-14(10-8-13)29-12-17(23)21-22-18(24)15-5-3-4-6-16(15)19(25)26/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKBVXZWFBJWYEKQ-UHFFFAOYSA-N
MW400.39 g/mol
LogP1.79
Rot. Bonds8

About 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid

2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid (PubChem CID 4927617) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid
PubChem CID4927617
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid
SMILESCCCOC(=O)c1ccc(OCC(=O)NNC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C20H20N2O7/c1-2-11-28-20(27)13-7-9-14(10-8-13)29-12-17(23)21-22-18(24)15-5-3-4-6-16(15)19(25)26/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)(H,25,26)
InChIKeyKBVXZWFBJWYEKQ-UHFFFAOYSA-N
XLogP1.79
TPSA131.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]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

propyl 4-[2-[2-[2-(2-ethoxyethoxy)benzoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17122909
propyl 4-[2-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 4927665
ethyl 4-[2-[2-[2-(2-methoxyethoxy)benzoyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17355650
propyl 4-[2-oxo-2-[2-[4-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]cyclohexanecarbonyl]hydrazinyl]ethoxy]benzoate
CID 4928350
propyl 4-[2-[2-(4-butan-2-yloxybenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 17141452
methyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211925
propyl 4-[2-oxo-2-[2-(1-phenylpropylidene)hydrazinyl]ethoxy]benzoate
CID 4927468
methyl 4-[2-[2-(2-chlorobenzoyl)hydrazinyl]-2-oxoethoxy]benzoate
CID 1037884
propyl 4-[2-[2-[2-(4-chlorophenyl)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4927799
ethyl 2-[[2-(4-propoxybenzoyl)oxyacetyl]amino]benzoate
CID 7211927
4-pentoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 4935241
N'-[2-(4-methylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 4931603

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid?
The IUPAC name of 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid (CID 4927617) is 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid is CCCOC(=O)c1ccc(OCC(=O)NNC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid?
The InChIKey is KBVXZWFBJWYEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-2-11-28-20(27)13-7-9-14(10-8-13)29-12-17(23)21-22-18(24)15-5-3-4-6-16(15)19(25)26/h3-10H,2,11-12H2,1H3,(H,21,23)(H,22,24)(H,25,26).
What are the key properties of 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid?
2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid has a molecular weight of 400.39 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(4-propoxycarbonylphenoxy)acetyl]amino]carbamoyl]benzoic acid is sourced from PubChem (CID 4927617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).