4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol

C27H33NO2 — CID 145309178

IUPAC4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol
SMILESCC/C(=C(/C1=CCC(C2OC2CCNC)C=C1)C1C=CC(O)=CC1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-3-24(19-7-5-4-6-8-19)26(21-13-15-23(29)16-14-21)20-9-11-22(12-10-20)27-25(30-27)17-18-28-2/h4-11,13,15-16,21-22,25,27-29H,3,12,14,17-18H2,1-2H3/b26-24+
InChIKeyLAJSULFOFOHYCP-SHHOIMCASA-N
MW403.57 g/mol
LogP5.75
Rot. Bonds8

About 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol

4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol (PubChem CID 145309178) has the molecular formula C27H33NO2 and a molecular weight of 403.57 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol.

Molecular Properties

Compound Name4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol
PubChem CID145309178
Molecular FormulaC27H33NO2
Molecular Weight403.57 g/mol
Exact Mass403.25
IUPAC Name4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol
SMILESCC/C(=C(/C1=CCC(C2OC2CCNC)C=C1)C1C=CC(O)=CC1)c1ccccc1
InChIInChI=1S/C27H33NO2/c1-3-24(19-7-5-4-6-8-19)26(21-13-15-23(29)16-14-21)20-9-11-22(12-10-20)27-25(30-27)17-18-28-2/h4-11,13,15-16,21-22,25,27-29H,3,12,14,17-18H2,1-2H3/b26-24+
InChIKeyLAJSULFOFOHYCP-SHHOIMCASA-N
XLogP5.75
TPSA44.79 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.57
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol?
The IUPAC name of 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol (CID 145309178) is 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol.
What is the SMILES notation for 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol?
The canonical SMILES for 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol is CC/C(=C(/C1=CCC(C2OC2CCNC)C=C1)C1C=CC(O)=CC1)c1ccccc1.
What is the InChIKey of 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol?
The InChIKey is LAJSULFOFOHYCP-SHHOIMCASA-N. The full InChI is InChI=1S/C27H33NO2/c1-3-24(19-7-5-4-6-8-19)26(21-13-15-23(29)16-14-21)20-9-11-22(12-10-20)27-25(30-27)17-18-28-2/h4-11,13,15-16,21-22,25,27-29H,3,12,14,17-18H2,1-2H3/b26-24+.
What are the key properties of 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol?
4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol has a molecular weight of 403.57 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-[4-[3-[2-(methylamino)ethyl]oxiran-2-yl]cyclohexa-1,5-dien-1-yl]-2-phenylbut-1-enyl]cyclohexa-1,5-dien-1-ol is sourced from PubChem (CID 145309178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).