2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid

C20H19NO3 — CID 90645403

IUPAC2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C20H19NO3/c22-19(21-18-8-4-3-7-17(18)20(23)24)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-2,5-6,9-13H,3-4,7-8H2,(H,21,22)(H,23,24)/b12-10+
InChIKeyBJWHTOJATAKVQX-ZRDIBKRKSA-N
MW321.38 g/mol
LogP3.88
Rot. Bonds4

About 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid

2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid (PubChem CID 90645403) has the molecular formula C20H19NO3 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid
PubChem CID90645403
Molecular FormulaC20H19NO3
Molecular Weight321.38 g/mol
Exact Mass321.14
IUPAC Name2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid
SMILESO=C(/C=C/c1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1
InChIInChI=1S/C20H19NO3/c22-19(21-18-8-4-3-7-17(18)20(23)24)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-2,5-6,9-13H,3-4,7-8H2,(H,21,22)(H,23,24)/b12-10+
InChIKeyBJWHTOJATAKVQX-ZRDIBKRKSA-N
XLogP3.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The IUPAC name of 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid (CID 90645403) is 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid.
What is the SMILES notation for 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The canonical SMILES for 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid is O=C(/C=C/c1ccc2ccccc2c1)NC1=C(C(=O)O)CCCC1.
What is the InChIKey of 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
The InChIKey is BJWHTOJATAKVQX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C20H19NO3/c22-19(21-18-8-4-3-7-17(18)20(23)24)12-10-14-9-11-15-5-1-2-6-16(15)13-14/h1-2,5-6,9-13H,3-4,7-8H2,(H,21,22)(H,23,24)/b12-10+.
What are the key properties of 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid?
2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-naphthalen-2-ylprop-2-enoyl]amino]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 90645403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).