[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

C36H41NO5 — CID 24840748

IUPAC[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C36H41NO5/c1-25(41-33(39)36-22-21-35(4,32(38)42-36)34(36,2)3)30(26-13-9-7-10-14-26)31(27-15-11-8-12-16-27)28-17-19-29(20-18-28)40-24-23-37(5)6/h7-20,25H,21-24H2,1-6H3/b31-30-/t25?,35-,36-/m0/s1
InChIKeyDGHFQFHRFXVDMS-UAGIFTLASA-N
MW567.73 g/mol
LogP6.64
Rot. Bonds10

About [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate

[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 24840748) has the molecular formula C36H41NO5 and a molecular weight of 567.73 g/mol. Its IUPAC name is [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID24840748
Molecular FormulaC36H41NO5
Molecular Weight567.73 g/mol
Exact Mass567.30
IUPAC Name[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCC(OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1
InChIInChI=1S/C36H41NO5/c1-25(41-33(39)36-22-21-35(4,32(38)42-36)34(36,2)3)30(26-13-9-7-10-14-26)31(27-15-11-8-12-16-27)28-17-19-29(20-18-28)40-24-23-37(5)6/h7-20,25H,21-24H2,1-6H3/b31-30-/t25?,35-,36-/m0/s1
InChIKeyDGHFQFHRFXVDMS-UAGIFTLASA-N
XLogP6.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.73
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate with MolForge

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Related Compounds

(E,2S)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-ol
CID 24834606
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
N-[(Z)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-enyl]acetamide
CID 145014258
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426
2-[4-[(Z)-4-bromo-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 13424658
2-[4-[(3Z)-6-[dimethyl(propan-2-yl)silyl]oxy-1,2-diphenylhexa-1,3-dienyl]phenoxy]-N,N-dimethylethanamine
CID 140706236
2-[4-[2-cyclopentyl-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylethenyl]phenoxy]-N,N-dimethylethanamine
CID 172640286
[4-[(E)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 6263876
2-[4-[(1Z,3E,4Z)-2-ethyl-3-ethylidene-1-phenylhexa-1,4-dienyl]phenoxy]-N,N-dimethylethanamine
CID 142962747
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine formate
CID 131723672
N,N-dimethyl-2-[4-[(Z)-1-(4-methylphenyl)-2-phenylbut-1-enyl]phenoxy]ethanamine
CID 3037296

Frequently Asked Questions

What is the IUPAC name of [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 24840748) is [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CC(OC(=O)[C@]12CC[C@@](C)(C(=O)O1)C2(C)C)/C(=C(\c1ccccc1)c1ccc(OCCN(C)C)cc1)c1ccccc1.
What is the InChIKey of [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is DGHFQFHRFXVDMS-UAGIFTLASA-N. The full InChI is InChI=1S/C36H41NO5/c1-25(41-33(39)36-22-21-35(4,32(38)42-36)34(36,2)3)30(26-13-9-7-10-14-26)31(27-15-11-8-12-16-27)28-17-19-29(20-18-28)40-24-23-37(5)6/h7-20,25H,21-24H2,1-6H3/b31-30-/t25?,35-,36-/m0/s1.
What are the key properties of [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
[(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 567.73 g/mol, XLogP of 6.64, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-4-[4-[2-(dimethylamino)ethoxy]phenyl]-3,4-diphenylbut-3-en-2-yl] (1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 24840748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).