4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid

C43H38N4O7 — CID 155204463

IUPAC4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
SMILES[H]/N=C(/Nc1ccc(C(=O)O)c2ccccc12)c1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1NCCOCCO
InChIInChI=1S/C43H38N4O7/c1-53-43(52)31-12-8-28(9-13-31)27-6-10-30(11-7-27)41(49)46-33-17-14-29(15-18-33)32-16-19-37(39(26-32)45-22-24-54-25-23-48)40(44)47-38-21-20-36(42(50)51)34-4-2-3-5-35(34)38/h2-21,26,45,48H,22-25H2,1H3,(H2,44,47)(H,46,49)(H,50,51)
InChIKeyYYBFDWQQSJCDAG-UHFFFAOYSA-N
MW722.80 g/mol
LogP7.77
Rot. Bonds14

About 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid

4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid (PubChem CID 155204463) has the molecular formula C43H38N4O7 and a molecular weight of 722.80 g/mol. Its IUPAC name is 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
PubChem CID155204463
Molecular FormulaC43H38N4O7
Molecular Weight722.80 g/mol
Exact Mass722.27
IUPAC Name4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
SMILES[H]/N=C(/Nc1ccc(C(=O)O)c2ccccc12)c1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1NCCOCCO
InChIInChI=1S/C43H38N4O7/c1-53-43(52)31-12-8-28(9-13-31)27-6-10-30(11-7-27)41(49)46-33-17-14-29(15-18-33)32-16-19-37(39(26-32)45-22-24-54-25-23-48)40(44)47-38-21-20-36(42(50)51)34-4-2-3-5-35(34)38/h2-21,26,45,48H,22-25H2,1H3,(H2,44,47)(H,46,49)(H,50,51)
InChIKeyYYBFDWQQSJCDAG-UHFFFAOYSA-N
XLogP7.77
TPSA170.07 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500722.80
LogP ≤ 57.77
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid
CID 155711558
methyl 4-[4-[[4-[5-[(4-acetylnaphthalen-1-yl)carbamoyl]thiophen-2-yl]phenyl]carbamoyl]phenyl]benzoate
CID 165095438
4-[[4-(4-aminophenyl)benzoyl]amino]naphthalene-1-carboxylic acid
CID 155204519
methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164994629
methyl 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-2-oxoacetyl]amino]benzoate
CID 108524295
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
2-[[4-(2-methoxyethylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218177
2-[2-(2-methoxyethoxy)ethylamino]benzoic acid
CID 62230020
N-(4-methoxynaphthalen-1-yl)-4-phenylbenzamide
CID 1190439
methyl 2-phenylazulene-6-carboxylate
CID 23257786
dimethyl naphthalene-1,4-dicarboxylate;naphthalene-1,4-dicarboxylic acid
CID 162019069
N-[4-[(4-phenylphenyl)sulfamoyl]naphthalen-1-yl]benzamide
CID 59656404

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid (CID 155204463) is 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid is [H]/N=C(/Nc1ccc(C(=O)O)c2ccccc12)c1ccc(-c2ccc(NC(=O)c3ccc(-c4ccc(C(=O)OC)cc4)cc3)cc2)cc1NCCOCCO.
What is the InChIKey of 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid?
The InChIKey is YYBFDWQQSJCDAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N4O7/c1-53-43(52)31-12-8-28(9-13-31)27-6-10-30(11-7-27)41(49)46-33-17-14-29(15-18-33)32-16-19-37(39(26-32)45-22-24-54-25-23-48)40(44)47-38-21-20-36(42(50)51)34-4-2-3-5-35(34)38/h2-21,26,45,48H,22-25H2,1H3,(H2,44,47)(H,46,49)(H,50,51).
What are the key properties of 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid?
4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid has a molecular weight of 722.80 g/mol, XLogP of 7.77, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155204463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).