4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid

C40H48N2O4 — CID 23045896

IUPAC4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
SMILESCc1cc(N(Cc2ccc(CC(C)C)cc2)Cc2ccc(CC(C)C)cc2)ccc1C(=O)Nc1ccccc1OCCCC(=O)O
InChIInChI=1S/C40H48N2O4/c1-28(2)23-31-12-16-33(17-13-31)26-42(27-34-18-14-32(15-19-34)24-29(3)4)35-20-21-36(30(5)25-35)40(45)41-37-9-6-7-10-38(37)46-22-8-11-39(43)44/h6-7,9-10,12-21,25,28-29H,8,11,22-24,26-27H2,1-5H3,(H,41,45)(H,43,44)
InChIKeyBJWHBRIFCJWTDX-UHFFFAOYSA-N
MW620.83 g/mol
LogP9.09
Rot. Bonds16

About 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid

4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid (PubChem CID 23045896) has the molecular formula C40H48N2O4 and a molecular weight of 620.83 g/mol. Its IUPAC name is 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
PubChem CID23045896
Molecular FormulaC40H48N2O4
Molecular Weight620.83 g/mol
Exact Mass620.36
IUPAC Name4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid
SMILESCc1cc(N(Cc2ccc(CC(C)C)cc2)Cc2ccc(CC(C)C)cc2)ccc1C(=O)Nc1ccccc1OCCCC(=O)O
InChIInChI=1S/C40H48N2O4/c1-28(2)23-31-12-16-33(17-13-31)26-42(27-34-18-14-32(15-19-34)24-29(3)4)35-20-21-36(30(5)25-35)40(45)41-37-9-6-7-10-38(37)46-22-8-11-39(43)44/h6-7,9-10,12-21,25,28-29H,8,11,22-24,26-27H2,1-5H3,(H,41,45)(H,43,44)
InChIKeyBJWHBRIFCJWTDX-UHFFFAOYSA-N
XLogP9.09
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.83
LogP ≤ 59.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid with MolForge

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Related Compounds

4-[2-[[7-[[4-(2-methylpropyl)phenyl]methoxy]-2,3-dihydro-1H-indene-4-carbonyl]amino]phenoxy]butanoic acid
CID 14695048
4-[2-[[4-[[4-(2-methylpropyl)phenyl]methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14620450
4-[2-[[2,3-dimethyl-4-[(1S)-1-[4-(2-methylpropyl)phenyl]ethoxy]benzoyl]amino]-5-methylphenoxy]butanoic acid
CID 139921614
4-[2-[[2,3-dimethyl-4-[(4-propylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 14695014
4-[2-[3-[4-(2-ethylbutyl)phenyl]but-2-enoylamino]phenoxy]butanoic acid
CID 72732178
ethyl 4-[2-[(2-methyl-4-nitrobenzoyl)amino]phenoxy]butanoate
CID 54091213
4-[2-[[4-[bis(4-ethylphenyl)methoxy]benzoyl]amino]phenoxy]butanoic acid
CID 23045919
4-[2-[[(E)-3-[4-(2-ethylbutyl)phenyl]but-2-enoyl]amino]phenoxy]butanoic acid
CID 14476004
4-[2-[[4-[[3,4-bis(2-methylpropyl)phenyl]methoxy]phenyl]carbamoyl]phenoxy]butanoic acid
CID 139610124
10-[2-(3-carboxypropoxy)anilino]-10-oxodecanoic acid
CID 18796122
4-[2-[[4-[1-(4-ethylphenyl)ethoxy]-2,3-dimethylphenyl]carbamoyl]phenoxy]butanoic acid
CID 139610059
2-(N-benzyl-3-methylanilino)-N-(2-propoxyphenyl)acetamide
CID 18291286

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid?
The IUPAC name of 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid (CID 23045896) is 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid?
The canonical SMILES for 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid is Cc1cc(N(Cc2ccc(CC(C)C)cc2)Cc2ccc(CC(C)C)cc2)ccc1C(=O)Nc1ccccc1OCCCC(=O)O.
What is the InChIKey of 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid?
The InChIKey is BJWHBRIFCJWTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N2O4/c1-28(2)23-31-12-16-33(17-13-31)26-42(27-34-18-14-32(15-19-34)24-29(3)4)35-20-21-36(30(5)25-35)40(45)41-37-9-6-7-10-38(37)46-22-8-11-39(43)44/h6-7,9-10,12-21,25,28-29H,8,11,22-24,26-27H2,1-5H3,(H,41,45)(H,43,44).
What are the key properties of 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid?
4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid has a molecular weight of 620.83 g/mol, XLogP of 9.09, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[bis[[4-(2-methylpropyl)phenyl]methyl]amino]-2-methylbenzoyl]amino]phenoxy]butanoic acid is sourced from PubChem (CID 23045896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).