2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid

C26H25NO3 — CID 24811095

IUPAC2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CC(c2ccccc2)CC1
InChIInChI=1S/C26H25NO3/c28-25(15-11-18-10-12-20-8-4-5-9-21(20)16-18)27-24-14-13-22(17-23(24)26(29)30)19-6-2-1-3-7-19/h1-10,12,16,22H,11,13-15,17H2,(H,27,28)(H,29,30)
InChIKeyBSTKEFILXSKUDH-UHFFFAOYSA-N
MW399.49 g/mol
LogP5.20
Rot. Bonds6

About 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid

2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid (PubChem CID 24811095) has the molecular formula C26H25NO3 and a molecular weight of 399.49 g/mol. Its IUPAC name is 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid
PubChem CID24811095
Molecular FormulaC26H25NO3
Molecular Weight399.49 g/mol
Exact Mass399.18
IUPAC Name2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid
SMILESO=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CC(c2ccccc2)CC1
InChIInChI=1S/C26H25NO3/c28-25(15-11-18-10-12-20-8-4-5-9-21(20)16-18)27-24-14-13-22(17-23(24)26(29)30)19-6-2-1-3-7-19/h1-10,12,16,22H,11,13-15,17H2,(H,27,28)(H,29,30)
InChIKeyBSTKEFILXSKUDH-UHFFFAOYSA-N
XLogP5.20
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid?
The IUPAC name of 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid (CID 24811095) is 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid?
The canonical SMILES for 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid is O=C(CCc1ccc2ccccc2c1)NC1=C(C(=O)O)CC(c2ccccc2)CC1.
What is the InChIKey of 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid?
The InChIKey is BSTKEFILXSKUDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25NO3/c28-25(15-11-18-10-12-20-8-4-5-9-21(20)16-18)27-24-14-13-22(17-23(24)26(29)30)19-6-2-1-3-7-19/h1-10,12,16,22H,11,13-15,17H2,(H,27,28)(H,29,30).
What are the key properties of 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid?
2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid has a molecular weight of 399.49 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-naphthalen-2-ylpropanoylamino)-5-phenylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 24811095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).