5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid

C50H52N2O11 — CID 58862655

IUPAC5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(NC(=O)c4ccc(C(=O)c5ccc(C(=O)O)c(C(=O)NC)c5)cc4C(=O)O)cc3C)cc2)cc1
InChIInChI=1S/C50H52N2O11/c1-4-5-6-9-26-61-38-19-12-33(13-20-38)34-14-21-39(22-15-34)62-27-10-7-8-11-28-63-50(60)40-25-18-37(29-32(40)2)52-47(55)41-23-16-36(31-44(41)49(58)59)45(53)35-17-24-42(48(56)57)43(30-35)46(54)51-3/h12-25,29-31H,4-11,26-28H2,1-3H3,(H,51,54)(H,52,55)(H,56,57)(H,58,59)
InChIKeyNKMBJJBQEDBBNM-UHFFFAOYSA-N
MW856.97 g/mol
LogP9.66
Rot. Bonds23

About 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid

5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid (PubChem CID 58862655) has the molecular formula C50H52N2O11 and a molecular weight of 856.97 g/mol. Its IUPAC name is 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid
PubChem CID58862655
Molecular FormulaC50H52N2O11
Molecular Weight856.97 g/mol
Exact Mass856.36
IUPAC Name5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid
SMILESCCCCCCOc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(NC(=O)c4ccc(C(=O)c5ccc(C(=O)O)c(C(=O)NC)c5)cc4C(=O)O)cc3C)cc2)cc1
InChIInChI=1S/C50H52N2O11/c1-4-5-6-9-26-61-38-19-12-33(13-20-38)34-14-21-39(22-15-34)62-27-10-7-8-11-28-63-50(60)40-25-18-37(29-32(40)2)52-47(55)41-23-16-36(31-44(41)49(58)59)45(53)35-17-24-42(48(56)57)43(30-35)46(54)51-3/h12-25,29-31H,4-11,26-28H2,1-3H3,(H,51,54)(H,52,55)(H,56,57)(H,58,59)
InChIKeyNKMBJJBQEDBBNM-UHFFFAOYSA-N
XLogP9.66
TPSA194.63 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500856.97
LogP ≤ 59.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]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

2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
4-decoxycarbonylbenzene-1,3-dicarboxylic acid
CID 22598132
4-decoxycarbonylphthalic acid
CID 22757980
butyl 4-(4-hexoxybenzoyl)oxy-2-methylbenzoate
CID 70506463
pentyl 4-[(4-hexoxybenzoyl)amino]benzoate
CID 19170775
2,5-bis(tetradecoxycarbonyl)benzoic acid
CID 175357283
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
N-(4-heptoxyphenyl)-4-(4-methoxyphenyl)benzamide
CID 101044220
4-heptoxy-N-methylbenzamide
CID 3291691
4-(methylamino)butyl 4-(4-pentoxyphenyl)benzoate
CID 145295362
3-[(4-hexoxybenzoyl)amino]benzoic acid
CID 45425945
4-[(3,4-dimethylphenyl)carbamoyl]benzene-1,3-dicarboxylic acid
CID 15943706

Frequently Asked Questions

What is the IUPAC name of 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid?
The IUPAC name of 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid (CID 58862655) is 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid is CCCCCCOc1ccc(-c2ccc(OCCCCCCOC(=O)c3ccc(NC(=O)c4ccc(C(=O)c5ccc(C(=O)O)c(C(=O)NC)c5)cc4C(=O)O)cc3C)cc2)cc1.
What is the InChIKey of 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid?
The InChIKey is NKMBJJBQEDBBNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H52N2O11/c1-4-5-6-9-26-61-38-19-12-33(13-20-38)34-14-21-39(22-15-34)62-27-10-7-8-11-28-63-50(60)40-25-18-37(29-32(40)2)52-47(55)41-23-16-36(31-44(41)49(58)59)45(53)35-17-24-42(48(56)57)43(30-35)46(54)51-3/h12-25,29-31H,4-11,26-28H2,1-3H3,(H,51,54)(H,52,55)(H,56,57)(H,58,59).
What are the key properties of 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid?
5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid has a molecular weight of 856.97 g/mol, XLogP of 9.66, 23 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-carboxy-3-(methylcarbamoyl)benzoyl]-2-[[4-[6-[4-(4-hexoxyphenyl)phenoxy]hexoxycarbonyl]-3-methylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 58862655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).