4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid

C42H37N3O7 — CID 102288796

IUPAC4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid
SMILESCc1ccc2ccccc2c1Oc1cc(NC(=O)c2ccc(N)cc2OC(C)C)ccc1C(=O)Nc1ccc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C42H37N3O7/c1-25(2)51-37-21-29(43)15-18-33(37)40(46)45-31-16-19-34(38(23-31)52-39-26(3)13-14-28-11-7-8-12-32(28)39)41(47)44-30-17-20-35(42(48)49)36(22-30)50-24-27-9-5-4-6-10-27/h4-23,25H,24,43H2,1-3H3,(H,44,47)(H,45,46)(H,48,49)
InChIKeyAIFKWJBDZKPEPA-UHFFFAOYSA-N
MW695.77 g/mol
LogP9.09
Rot. Bonds12

About 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid

4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid (PubChem CID 102288796) has the molecular formula C42H37N3O7 and a molecular weight of 695.77 g/mol. Its IUPAC name is 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid
PubChem CID102288796
Molecular FormulaC42H37N3O7
Molecular Weight695.77 g/mol
Exact Mass695.26
IUPAC Name4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid
SMILESCc1ccc2ccccc2c1Oc1cc(NC(=O)c2ccc(N)cc2OC(C)C)ccc1C(=O)Nc1ccc(C(=O)O)c(OCc2ccccc2)c1
InChIInChI=1S/C42H37N3O7/c1-25(2)51-37-21-29(43)15-18-33(37)40(46)45-31-16-19-34(38(23-31)52-39-26(3)13-14-28-11-7-8-12-32(28)39)41(47)44-30-17-20-35(42(48)49)36(22-30)50-24-27-9-5-4-6-10-27/h4-23,25H,24,43H2,1-3H3,(H,44,47)(H,45,46)(H,48,49)
InChIKeyAIFKWJBDZKPEPA-UHFFFAOYSA-N
XLogP9.09
TPSA149.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.77
LogP ≤ 59.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid (CID 102288796) is 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid is Cc1ccc2ccccc2c1Oc1cc(NC(=O)c2ccc(N)cc2OC(C)C)ccc1C(=O)Nc1ccc(C(=O)O)c(OCc2ccccc2)c1.
What is the InChIKey of 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid?
The InChIKey is AIFKWJBDZKPEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H37N3O7/c1-25(2)51-37-21-29(43)15-18-33(37)40(46)45-31-16-19-34(38(23-31)52-39-26(3)13-14-28-11-7-8-12-32(28)39)41(47)44-30-17-20-35(42(48)49)36(22-30)50-24-27-9-5-4-6-10-27/h4-23,25H,24,43H2,1-3H3,(H,44,47)(H,45,46)(H,48,49).
What are the key properties of 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid?
4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid has a molecular weight of 695.77 g/mol, XLogP of 9.09, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4-amino-2-propan-2-yloxybenzoyl)amino]-2-(2-methylnaphthalen-1-yl)oxybenzoyl]amino]-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 102288796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).