ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate

C22H23NO2 — CID 70285696

IUPACethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CCC2(c3ccccc3)C=CC=CC2)c1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)18-12-16-23-20(17-18)11-15-22(13-7-4-8-14-22)19-9-5-3-6-10-19/h3-10,12-13,16-17H,2,11,14-15H2,1H3
InChIKeyVVMCJNDUJGEHQN-UHFFFAOYSA-N
MW333.43 g/mol
LogP4.64
Rot. Bonds6

About ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate

ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate (PubChem CID 70285696) has the molecular formula C22H23NO2 and a molecular weight of 333.43 g/mol. Its IUPAC name is ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate
PubChem CID70285696
Molecular FormulaC22H23NO2
Molecular Weight333.43 g/mol
Exact Mass333.17
IUPAC Nameethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate
SMILESCCOC(=O)c1ccnc(CCC2(c3ccccc3)C=CC=CC2)c1
InChIInChI=1S/C22H23NO2/c1-2-25-21(24)18-12-16-23-20(17-18)11-15-22(13-7-4-8-14-22)19-9-5-3-6-10-19/h3-10,12-13,16-17H,2,11,14-15H2,1H3
InChIKeyVVMCJNDUJGEHQN-UHFFFAOYSA-N
XLogP4.64
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate (CID 70285696) is ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate is CCOC(=O)c1ccnc(CCC2(c3ccccc3)C=CC=CC2)c1.
What is the InChIKey of ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate?
The InChIKey is VVMCJNDUJGEHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2/c1-2-25-21(24)18-12-16-23-20(17-18)11-15-22(13-7-4-8-14-22)19-9-5-3-6-10-19/h3-10,12-13,16-17H,2,11,14-15H2,1H3.
What are the key properties of ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate?
ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-phenylcyclohexa-2,4-dien-1-yl)ethyl]pyridine-4-carboxylate is sourced from PubChem (CID 70285696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).