3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid

C23H28ClNO4 — CID 66886917

IUPAC3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=CC(=O)O)(C3)C2
InChIInChI=1S/C23H28ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-8,14-16,20H,9-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyAWWZBDUBEMJJSU-UHFFFAOYSA-N
MW417.93 g/mol
LogP4.45
Rot. Bonds6

About 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid

3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid (PubChem CID 66886917) has the molecular formula C23H28ClNO4 and a molecular weight of 417.93 g/mol. Its IUPAC name is 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
PubChem CID66886917
Molecular FormulaC23H28ClNO4
Molecular Weight417.93 g/mol
Exact Mass417.17
IUPAC Name3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid
SMILESCC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=CC(=O)O)(C3)C2
InChIInChI=1S/C23H28ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-8,14-16,20H,9-13H2,1-2H3,(H,25,28)(H,26,27)
InChIKeyAWWZBDUBEMJJSU-UHFFFAOYSA-N
XLogP4.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.93
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid?
The IUPAC name of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid (CID 66886917) is 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid?
The canonical SMILES for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid is CC(C)(Oc1ccc(Cl)cc1)C(=O)NC1C2CC3CC1CC(C=CC(=O)O)(C3)C2.
What is the InChIKey of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid?
The InChIKey is AWWZBDUBEMJJSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClNO4/c1-22(2,29-18-5-3-17(24)4-6-18)21(28)25-20-15-9-14-10-16(20)13-23(11-14,12-15)8-7-19(26)27/h3-8,14-16,20H,9-13H2,1-2H3,(H,25,28)(H,26,27).
What are the key properties of 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid?
3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid has a molecular weight of 417.93 g/mol, XLogP of 4.45, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]-1-adamantyl]prop-2-enoic acid is sourced from PubChem (CID 66886917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).