[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate

C31H35NO4 — CID 67846798

IUPAC[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4/c1-4-29(22-8-6-5-7-9-22)30(24-14-18-28(19-15-24)36-31(34)25-10-11-25)23-12-16-27(17-13-23)35-21-26(33)20-32(2)3/h5-9,12-19,25-26,33H,4,10-11,20-21H2,1-3H3
InChIKeyGUXMRVUOROPHRW-UHFFFAOYSA-N
MW485.62 g/mol
LogP5.67
Rot. Bonds11

About [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate

[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate (PubChem CID 67846798) has the molecular formula C31H35NO4 and a molecular weight of 485.62 g/mol. Its IUPAC name is [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
PubChem CID67846798
Molecular FormulaC31H35NO4
Molecular Weight485.62 g/mol
Exact Mass485.26
IUPAC Name[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
SMILESCCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccccc1
InChIInChI=1S/C31H35NO4/c1-4-29(22-8-6-5-7-9-22)30(24-14-18-28(19-15-24)36-31(34)25-10-11-25)23-12-16-27(17-13-23)35-21-26(33)20-32(2)3/h5-9,12-19,25-26,33H,4,10-11,20-21H2,1-3H3
InChIKeyGUXMRVUOROPHRW-UHFFFAOYSA-N
XLogP5.67
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.62
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
CID 67846876
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(ethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846647
4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67846760
[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846928
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclopentylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] cyclopropanecarboxylate
CID 67847181
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847126
[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 67846828
chloromethane;[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-phenylmethanone;hydrate
CID 66916242
1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
CID 67846629

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate (CID 67846798) is [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate is CCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(=O)C2CC2)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate?
The InChIKey is GUXMRVUOROPHRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35NO4/c1-4-29(22-8-6-5-7-9-22)30(24-14-18-28(19-15-24)36-31(34)25-10-11-25)23-12-16-27(17-13-23)35-21-26(33)20-32(2)3/h5-9,12-19,25-26,33H,4,10-11,20-21H2,1-3H3.
What are the key properties of [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate?
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate has a molecular weight of 485.62 g/mol, XLogP of 5.67, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 67846798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).