methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate

C24H28O4 — CID 10022678

IUPACmethyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccc(CCCOC3CCCCO3)c2)cc1
InChIInChI=1S/C24H28O4/c1-26-24(25)22-14-12-19(13-15-22)10-11-21-7-4-6-20(18-21)8-5-17-28-23-9-2-3-16-27-23/h4,6-7,10-15,18,23H,2-3,5,8-9,16-17H2,1H3/b11-10+
InChIKeyBDGFOKGVCCZNDE-ZHACJKMWSA-N
MW380.48 g/mol
LogP5.12
Rot. Bonds8

About methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate

methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate (PubChem CID 10022678) has the molecular formula C24H28O4 and a molecular weight of 380.48 g/mol. Its IUPAC name is methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
PubChem CID10022678
Molecular FormulaC24H28O4
Molecular Weight380.48 g/mol
Exact Mass380.20
IUPAC Namemethyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/c2cccc(CCCOC3CCCCO3)c2)cc1
InChIInChI=1S/C24H28O4/c1-26-24(25)22-14-12-19(13-15-22)10-11-21-7-4-6-20(18-21)8-5-17-28-23-9-2-3-16-27-23/h4,6-7,10-15,18,23H,2-3,5,8-9,16-17H2,1H3/b11-10+
InChIKeyBDGFOKGVCCZNDE-ZHACJKMWSA-N
XLogP5.12
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.48
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate with MolForge

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Related Compounds

(E)-5-[3-[3-(oxan-2-yloxy)propyl]phenyl]pent-4-enoic acid
CID 11723415
(E)-6-[3-[3-(oxan-2-yloxy)propyl]phenyl]hex-5-enoic acid
CID 10042403
methyl 2-[3-[[3-[3-(oxan-2-yloxy)propyl]phenyl]methyl]phenyl]acetate
CID 10452492
methyl 4-[(E)-4-[2-(oxan-2-yloxy)ethoxy]but-1-enyl]benzoate
CID 122582493
methyl 4-[12-(oxan-2-yloxy)dodecoxy]benzoate
CID 67066837
CID 71106654
CID 71106654
[4-[4-[3-(oxan-2-yloxy)propyl]phenyl]phenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 145390116
methyl 6-[3-(oxan-2-yloxy)propyl]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392743
3-[3-di(propan-2-yl)silylphenyl]propan-1-ol;[3-[3-(oxan-2-yloxy)propyl]phenyl]-di(propan-2-yl)silane
CID 157088552
methyl 7-[3-(oxan-2-yloxymethyl)phenyl]naphthalene-2-carboxylate
CID 10022408
1-[3-[2-[2-[2-[2-[2-(oxan-2-yloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxymethyl]phenyl]ethanone
CID 122582585
methyl 2-[2-(oxan-2-yloxy)ethyl]-1H-indole-5-carboxylate
CID 66670956

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate?
The IUPAC name of methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate (CID 10022678) is methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate?
The canonical SMILES for methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate is COC(=O)c1ccc(/C=C/c2cccc(CCCOC3CCCCO3)c2)cc1.
What is the InChIKey of methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate?
The InChIKey is BDGFOKGVCCZNDE-ZHACJKMWSA-N. The full InChI is InChI=1S/C24H28O4/c1-26-24(25)22-14-12-19(13-15-22)10-11-21-7-4-6-20(18-21)8-5-17-28-23-9-2-3-16-27-23/h4,6-7,10-15,18,23H,2-3,5,8-9,16-17H2,1H3/b11-10+.
What are the key properties of methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate?
methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate has a molecular weight of 380.48 g/mol, XLogP of 5.12, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-2-[3-[3-(oxan-2-yloxy)propyl]phenyl]ethenyl]benzoate is sourced from PubChem (CID 10022678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).