4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid

C44H38N4O7 — CID 155711558

IUPAC4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid
SMILESCOCCOCCn1nc(Nc2ccc(C(=O)O)c3ccccc23)c2ccc(-c3ccc(NC(=O)c4ccc(-c5ccc(C(=O)OC)cc5)cc4)cc3)cc21
InChIInChI=1S/C44H38N4O7/c1-53-25-26-55-24-23-48-40-27-33(17-20-38(40)41(47-48)46-39-22-21-37(43(50)51)35-5-3-4-6-36(35)39)30-15-18-34(19-16-30)45-42(49)31-11-7-28(8-12-31)29-9-13-32(14-10-29)44(52)54-2/h3-22,27H,23-26H2,1-2H3,(H,45,49)(H,46,47)(H,50,51)
InChIKeyUOLMCXUJBMIWCL-UHFFFAOYSA-N
MW734.81 g/mol
LogP8.67
Rot. Bonds14

About 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid

4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid (PubChem CID 155711558) has the molecular formula C44H38N4O7 and a molecular weight of 734.81 g/mol. Its IUPAC name is 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid
PubChem CID155711558
Molecular FormulaC44H38N4O7
Molecular Weight734.81 g/mol
Exact Mass734.27
IUPAC Name4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid
SMILESCOCCOCCn1nc(Nc2ccc(C(=O)O)c3ccccc23)c2ccc(-c3ccc(NC(=O)c4ccc(-c5ccc(C(=O)OC)cc5)cc4)cc3)cc21
InChIInChI=1S/C44H38N4O7/c1-53-25-26-55-24-23-48-40-27-33(17-20-38(40)41(47-48)46-39-22-21-37(43(50)51)35-5-3-4-6-36(35)39)30-15-18-34(19-16-30)45-42(49)31-11-7-28(8-12-31)29-9-13-32(14-10-29)44(52)54-2/h3-22,27H,23-26H2,1-2H3,(H,45,49)(H,46,47)(H,50,51)
InChIKeyUOLMCXUJBMIWCL-UHFFFAOYSA-N
XLogP8.67
TPSA141.01 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.81
LogP ≤ 58.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[2-(2-hydroxyethoxy)ethylamino]-4-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]benzenecarboximidoyl]amino]naphthalene-1-carboxylic acid
CID 155204463
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-[(2-methyl-1-oxoisoquinoline-4-carbonyl)amino]benzoate
CID 52905404
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530
methyl 4-[4-[[4-[4-[[4-(1-hydroxyethenyl)naphthalen-1-yl]carbamoyl]phenyl]phenyl]carbamoyl]phenyl]piperidine-1-carboxylate
CID 164994629
4-[[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-a]phthalazin-6-yl]amino]-N-phenylbenzamide
CID 67549849
2-methoxycarbonyl-5-(phenylcarbamoyl)benzoic acid
CID 59023663
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
methyl 4-[[4-(2-methoxyethoxy)phenyl]carbamoyl]benzoate
CID 17178280
methyl 5-[4-[(4-phenylphenyl)carbamoyl]phenyl]furan-2-carboxylate
CID 175731652
methyl 4-[[4-(diethylcarbamoyl)benzoyl]amino]benzoate
CID 109048429

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid (CID 155711558) is 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid is COCCOCCn1nc(Nc2ccc(C(=O)O)c3ccccc23)c2ccc(-c3ccc(NC(=O)c4ccc(-c5ccc(C(=O)OC)cc5)cc4)cc3)cc21.
What is the InChIKey of 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid?
The InChIKey is UOLMCXUJBMIWCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H38N4O7/c1-53-25-26-55-24-23-48-40-27-33(17-20-38(40)41(47-48)46-39-22-21-37(43(50)51)35-5-3-4-6-36(35)39)30-15-18-34(19-16-30)45-42(49)31-11-7-28(8-12-31)29-9-13-32(14-10-29)44(52)54-2/h3-22,27H,23-26H2,1-2H3,(H,45,49)(H,46,47)(H,50,51).
What are the key properties of 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid?
4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid has a molecular weight of 734.81 g/mol, XLogP of 8.67, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[4-[[4-(4-methoxycarbonylphenyl)benzoyl]amino]phenyl]-1-[2-(2-methoxyethoxy)ethyl]indazol-3-yl]amino]naphthalene-1-carboxylic acid is sourced from PubChem (CID 155711558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).