4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C33H33ClN2O5 — CID 122188933

IUPAC4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H33ClN2O5/c34-28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(37)35-13-14-36-31(38)23-9-11-26(12-10-23)41-29-24-15-20-16-25(29)19-33(17-20,18-24)32(39)40/h1-12,20,24-25,29H,13-19H2,(H,35,37)(H,36,38)(H,39,40)
InChIKeyTYNCVQGCKGQBJF-UHFFFAOYSA-N
MW573.09 g/mol
LogP5.83
Rot. Bonds9

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

4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188933) has the molecular formula C33H33ClN2O5 and a molecular weight of 573.09 g/mol. Its IUPAC name is 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188933
Molecular FormulaC33H33ClN2O5
Molecular Weight573.09 g/mol
Exact Mass572.21
IUPAC Name4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc(-c2ccccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C33H33ClN2O5/c34-28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(37)35-13-14-36-31(38)23-9-11-26(12-10-23)41-29-24-15-20-16-25(29)19-33(17-20,18-24)32(39)40/h1-12,20,24-25,29H,13-19H2,(H,35,37)(H,36,38)(H,39,40)
InChIKeyTYNCVQGCKGQBJF-UHFFFAOYSA-N
XLogP5.83
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.09
LogP ≤ 55.83
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188933) is 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc(-c2ccccc2Cl)cc1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is TYNCVQGCKGQBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33ClN2O5/c34-28-4-2-1-3-27(28)21-5-7-22(8-6-21)30(37)35-13-14-36-31(38)23-9-11-26(12-10-23)41-29-24-15-20-16-25(29)19-33(17-20,18-24)32(39)40/h1-12,20,24-25,29H,13-19H2,(H,35,37)(H,36,38)(H,39,40).
What are the key properties of 4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-[[4-(2-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 573.09 g/mol, XLogP of 5.83, 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-chlorophenyl)benzoyl]amino]ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).