4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C33H32Cl2N2O5 — CID 122188936

IUPAC4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2c(Cl)cccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H32Cl2N2O5/c34-26-2-1-3-27(35)28(26)20-4-6-21(7-5-20)30(38)36-12-13-37-31(39)22-8-10-25(11-9-22)42-29-23-14-19-15-24(29)18-33(16-19,17-23)32(40)41/h1-11,19,23-24,29H,12-18H2,(H,36,38)(H,37,39)(H,40,41)
InChIKeyMCWSZBQKJPIVDK-UHFFFAOYSA-N
MW607.53 g/mol
LogP6.48
Rot. Bonds9

About 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188936) has the molecular formula C33H32Cl2N2O5 and a molecular weight of 607.53 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188936
Molecular FormulaC33H32Cl2N2O5
Molecular Weight607.53 g/mol
Exact Mass606.17
IUPAC Name4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2c(Cl)cccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H32Cl2N2O5/c34-26-2-1-3-27(35)28(26)20-4-6-21(7-5-20)30(38)36-12-13-37-31(39)22-8-10-25(11-9-22)42-29-23-14-19-15-24(29)18-33(16-19,17-23)32(40)41/h1-11,19,23-24,29H,12-18H2,(H,36,38)(H,37,39)(H,40,41)
InChIKeyMCWSZBQKJPIVDK-UHFFFAOYSA-N
XLogP6.48
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.53
LogP ≤ 56.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[2-[(2-Methylpropan-2-yl)oxycarbonylamino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188918
4-[4-[2-(Naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188923
4-[4-[2-[(4-Phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188924
2-[5-[4-[2-[(4-Phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]-2-adamantyl]acetic acid
CID 122188928
4-[4-[2-[[4-(2-Methylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188931
4-[4-[2-[(3-Chloro-4-phenylbenzoyl)amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188934
4-[4-[2-[[4-(2,6-Dimethylphenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188935
4-[4-[2-[[4-(2,6-Difluorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188937
4-[4-[2-[[4-[2-(Trifluoromethyl)phenyl]benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188932
4-[4-[2-[[4-(2-Chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
CID 122188933
Sodium 6-cyclopropyl-7-(4-(2,4-dichlorophenethylcarbamoyl)phenoxy)chroman-4-carboxylate
CID 67080146
4-[4-(2-Aminoethylcarbamoyl)phenoxy]adamantane-1-carboxylic acid
CID 122188919

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188936) is 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc(-c2c(Cl)cccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is MCWSZBQKJPIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32Cl2N2O5/c34-26-2-1-3-27(35)28(26)20-4-6-21(7-5-20)30(38)36-12-13-37-31(39)22-8-10-25(11-9-22)42-29-23-14-19-15-24(29)18-33(16-19,17-23)32(40)41/h1-11,19,23-24,29H,12-18H2,(H,36,38)(H,37,39)(H,40,41).
What are the key properties of 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 607.53 g/mol, XLogP of 6.48, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[[4-(2,6-dichlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).