[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate

C24H29NO2 — CID 175530030

IUPAC[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate
SMILESCCc1ccc(OC(C)=O)c(C2(C3C=CC=CN3C)C=CC=CC2CC)c1
InChIInChI=1S/C24H29NO2/c1-5-19-13-14-22(27-18(3)26)21(17-19)24(15-9-7-11-20(24)6-2)23-12-8-10-16-25(23)4/h7-17,20,23H,5-6H2,1-4H3
InChIKeyKDCIIXOGIZYVBH-UHFFFAOYSA-N
MW363.50 g/mol
LogP4.95
Rot. Bonds5

About [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate

[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate (PubChem CID 175530030) has the molecular formula C24H29NO2 and a molecular weight of 363.50 g/mol. Its IUPAC name is [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate
PubChem CID175530030
Molecular FormulaC24H29NO2
Molecular Weight363.50 g/mol
Exact Mass363.22
IUPAC Name[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate
SMILESCCc1ccc(OC(C)=O)c(C2(C3C=CC=CN3C)C=CC=CC2CC)c1
InChIInChI=1S/C24H29NO2/c1-5-19-13-14-22(27-18(3)26)21(17-19)24(15-9-7-11-20(24)6-2)23-12-8-10-16-25(23)4/h7-17,20,23H,5-6H2,1-4H3
InChIKeyKDCIIXOGIZYVBH-UHFFFAOYSA-N
XLogP4.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.50
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate?
The IUPAC name of [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate (CID 175530030) is [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate.
What is the SMILES notation for [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate?
The canonical SMILES for [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate is CCc1ccc(OC(C)=O)c(C2(C3C=CC=CN3C)C=CC=CC2CC)c1.
What is the InChIKey of [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate?
The InChIKey is KDCIIXOGIZYVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO2/c1-5-19-13-14-22(27-18(3)26)21(17-19)24(15-9-7-11-20(24)6-2)23-12-8-10-16-25(23)4/h7-17,20,23H,5-6H2,1-4H3.
What are the key properties of [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate?
[4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate has a molecular weight of 363.50 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-2-[6-ethyl-1-(1-methyl-2H-pyridin-2-yl)cyclohexa-2,4-dien-1-yl]phenyl] acetate is sourced from PubChem (CID 175530030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).