4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

C31H32N2O5 — CID 122188923

IUPAC4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyWJEXMOCWZSKYTJ-UHFFFAOYSA-N
MW512.61 g/mol
LogP4.66
Rot. Bonds8

About 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid

4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (PubChem CID 122188923) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
PubChem CID122188923
Molecular FormulaC31H32N2O5
Molecular Weight512.61 g/mol
Exact Mass512.23
IUPAC Name4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid
SMILESO=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1
InChIInChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37)
InChIKeyWJEXMOCWZSKYTJ-UHFFFAOYSA-N
XLogP4.66
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.66
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-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The IUPAC name of 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid (CID 122188923) is 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The canonical SMILES for 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is O=C(NCCNC(=O)c1ccc2ccccc2c1)c1ccc(OC2C3CC4CC2CC(C(=O)O)(C4)C3)cc1.
What is the InChIKey of 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
The InChIKey is WJEXMOCWZSKYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c34-28(32-11-12-33-29(35)23-6-5-20-3-1-2-4-22(20)15-23)21-7-9-26(10-8-21)38-27-24-13-19-14-25(27)18-31(16-19,17-24)30(36)37/h1-10,15,19,24-25,27H,11-14,16-18H2,(H,32,34)(H,33,35)(H,36,37).
What are the key properties of 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid?
4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid has a molecular weight of 512.61 g/mol, XLogP of 4.66, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(naphthalene-2-carbonylamino)ethylcarbamoyl]phenoxy]adamantane-1-carboxylic acid is sourced from PubChem (CID 122188923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).