4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine

C25H33NO2 — CID 10691153

IUPAC4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
SMILESC=C(C)C1=CC(OCC)=C(/C(=C/C(C)C)c2ccccc2)C1N1CCOCC1
InChIInChI=1S/C25H33NO2/c1-6-28-23-17-21(19(4)5)25(26-12-14-27-15-13-26)24(23)22(16-18(2)3)20-10-8-7-9-11-20/h7-11,16-18,25H,4,6,12-15H2,1-3,5H3/b22-16+
InChIKeyQOSYJJVSQLRKBA-CJLVFECKSA-N
MW379.54 g/mol
LogP5.23
Rot. Bonds7

About 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine

4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine (PubChem CID 10691153) has the molecular formula C25H33NO2 and a molecular weight of 379.54 g/mol. Its IUPAC name is 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine.

Molecular Properties

Compound Name4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
PubChem CID10691153
Molecular FormulaC25H33NO2
Molecular Weight379.54 g/mol
Exact Mass379.25
IUPAC Name4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine
SMILESC=C(C)C1=CC(OCC)=C(/C(=C/C(C)C)c2ccccc2)C1N1CCOCC1
InChIInChI=1S/C25H33NO2/c1-6-28-23-17-21(19(4)5)25(26-12-14-27-15-13-26)24(23)22(16-18(2)3)20-10-8-7-9-11-20/h7-11,16-18,25H,4,6,12-15H2,1-3,5H3/b22-16+
InChIKeyQOSYJJVSQLRKBA-CJLVFECKSA-N
XLogP5.23
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.54
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The IUPAC name of 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine (CID 10691153) is 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine.
What is the SMILES notation for 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The canonical SMILES for 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine is C=C(C)C1=CC(OCC)=C(/C(=C/C(C)C)c2ccccc2)C1N1CCOCC1.
What is the InChIKey of 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
The InChIKey is QOSYJJVSQLRKBA-CJLVFECKSA-N. The full InChI is InChI=1S/C25H33NO2/c1-6-28-23-17-21(19(4)5)25(26-12-14-27-15-13-26)24(23)22(16-18(2)3)20-10-8-7-9-11-20/h7-11,16-18,25H,4,6,12-15H2,1-3,5H3/b22-16+.
What are the key properties of 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine?
4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine has a molecular weight of 379.54 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-2-[(E)-3-methyl-1-phenylbut-1-enyl]-5-prop-1-en-2-ylcyclopenta-2,4-dien-1-yl]morpholine is sourced from PubChem (CID 10691153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).