2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid

C30H33NO6 — CID 20781005

IUPAC2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCOC1CCCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CCC1
InChIInChI=1S/C30H33NO6/c1-35-22-6-4-8-23(9-5-7-22)36-25-16-18-26(19-17-25)37-24-14-12-21(13-15-24)20-29(32)31-28-11-3-2-10-27(28)30(33)34/h2-3,10-19,22-23H,4-9,20H2,1H3,(H,31,32)(H,33,34)
InChIKeyNEUUUZIWYCHUJF-UHFFFAOYSA-N
MW503.60 g/mol
LogP6.47
Rot. Bonds9

About 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid

2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid (PubChem CID 20781005) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
PubChem CID20781005
Molecular FormulaC30H33NO6
Molecular Weight503.60 g/mol
Exact Mass503.23
IUPAC Name2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid
SMILESCOC1CCCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CCC1
InChIInChI=1S/C30H33NO6/c1-35-22-6-4-8-23(9-5-7-22)36-25-16-18-26(19-17-25)37-24-14-12-21(13-15-24)20-29(32)31-28-11-3-2-10-27(28)30(33)34/h2-3,10-19,22-23H,4-9,20H2,1H3,(H,31,32)(H,33,34)
InChIKeyNEUUUZIWYCHUJF-UHFFFAOYSA-N
XLogP6.47
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.60
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]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-[[2-[4-(4-piperidin-4-yloxyphenoxy)phenyl]acetyl]amino]benzoic acid
CID 22484932
2-[[2-[6-(4-cyclopentyloxyphenoxy)-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602350
2-[[2-[4-[4-[4-(propylsulfonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601942
cyclohexanol;methyl 2-[[2-[4-(4-cyclohexyloxyphenoxy)phenyl]acetyl]amino]benzoate;methyl 2-[[2-[4-(4-hydroxyphenoxy)phenyl]acetyl]amino]benzoate
CID 158092744
2-[[2-[4-[4-[4-[(4-carboxybenzoyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601867
2-[[2-[4-[6-(4-aminocyclohexyl)oxynaphthalen-2-yl]oxyphenyl]acetyl]amino]benzoic acid
CID 22484871
2-[[2-[4-[4-[4-[(4-methylphenyl)carbamoylamino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601943
2-[[2-[4-[4-[4-(butoxycarbonylamino)cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601909
2-[[2-[6-[4-(3-hydroxycyclohexyl)oxyphenoxy]-3-pyridinyl]acetyl]amino]benzoic acid
CID 20602156
2-[[2-[4-[4-[4-[(3,4-dichlorofuran-2-carbonyl)amino]cyclohexyl]oxyphenoxy]phenyl]acetyl]amino]benzoic acid
CID 20601834
2-[[2-[4-[4-[(3S)-1-methoxycarbonylpyrrolidin-3-yl]sulfanylphenoxy]phenyl]acetyl]amino]benzoic acid
CID 59111563
2-[[2-[4-[4-[[(2R)-1-acetylpyrrolidin-2-yl]methoxy]phenoxy]phenyl]acetyl]amino]benzoic acid;ethane
CID 161307667

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid (CID 20781005) is 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid is COC1CCCC(Oc2ccc(Oc3ccc(CC(=O)Nc4ccccc4C(=O)O)cc3)cc2)CCC1.
What is the InChIKey of 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
The InChIKey is NEUUUZIWYCHUJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-35-22-6-4-8-23(9-5-7-22)36-25-16-18-26(19-17-25)37-24-14-12-21(13-15-24)20-29(32)31-28-11-3-2-10-27(28)30(33)34/h2-3,10-19,22-23H,4-9,20H2,1H3,(H,31,32)(H,33,34).
What are the key properties of 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid?
2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid has a molecular weight of 503.60 g/mol, XLogP of 6.47, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[4-(5-methoxycyclooctyl)oxyphenoxy]phenyl]acetyl]amino]benzoic acid is sourced from PubChem (CID 20781005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).