3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol

C23H31NO2 — CID 123256475

IUPAC3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol
SMILESCC=CC1=CCC(O)C(/C=N/CC=CC2=C(C(C)O)CCC=C2)=C1CC
InChIInChI=1S/C23H31NO2/c1-4-9-18-13-14-23(26)22(20(18)5-2)16-24-15-8-11-19-10-6-7-12-21(19)17(3)25/h4,6,8-11,13,16-17,23,25-26H,5,7,12,14-15H2,1-3H3/b9-4?,11-8?,24-16+
InChIKeyAWBBESBDTIWPCO-HNPSVMJSSA-N
MW353.51 g/mol
LogP4.61
Rot. Bonds7

About 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol

3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol (PubChem CID 123256475) has the molecular formula C23H31NO2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol
PubChem CID123256475
Molecular FormulaC23H31NO2
Molecular Weight353.51 g/mol
Exact Mass353.24
IUPAC Name3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol
SMILESCC=CC1=CCC(O)C(/C=N/CC=CC2=C(C(C)O)CCC=C2)=C1CC
InChIInChI=1S/C23H31NO2/c1-4-9-18-13-14-23(26)22(20(18)5-2)16-24-15-8-11-19-10-6-7-12-21(19)17(3)25/h4,6,8-11,13,16-17,23,25-26H,5,7,12,14-15H2,1-3H3/b9-4?,11-8?,24-16+
InChIKeyAWBBESBDTIWPCO-HNPSVMJSSA-N
XLogP4.61
TPSA52.82 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol (CID 123256475) is 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol is CC=CC1=CCC(O)C(/C=N/CC=CC2=C(C(C)O)CCC=C2)=C1CC.
What is the InChIKey of 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol?
The InChIKey is AWBBESBDTIWPCO-HNPSVMJSSA-N. The full InChI is InChI=1S/C23H31NO2/c1-4-9-18-13-14-23(26)22(20(18)5-2)16-24-15-8-11-19-10-6-7-12-21(19)17(3)25/h4,6,8-11,13,16-17,23,25-26H,5,7,12,14-15H2,1-3H3/b9-4?,11-8?,24-16+.
What are the key properties of 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol?
3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol has a molecular weight of 353.51 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[3-[2-(1-hydroxyethyl)cyclohexa-1,5-dien-1-yl]prop-2-enyliminomethyl]-4-prop-1-enylcyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 123256475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).