(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol

C28H32O3 — CID 70461454

IUPAC(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
SMILESCCCCCC(O)/C=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32O3/c1-2-3-6-15-26(29)18-16-25-17-19-27(30-21-23-11-7-4-8-12-23)20-28(25)31-22-24-13-9-5-10-14-24/h4-5,7-14,16-20,26,29H,2-3,6,15,21-22H2,1H3/b18-16+
InChIKeyFMGDIVSRTIKNNW-FBMGVBCBSA-N
MW416.56 g/mol
LogP6.80
Rot. Bonds12

About (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol

(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol (PubChem CID 70461454) has the molecular formula C28H32O3 and a molecular weight of 416.56 g/mol. Its IUPAC name is (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol.

Molecular Properties

Compound Name(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
PubChem CID70461454
Molecular FormulaC28H32O3
Molecular Weight416.56 g/mol
Exact Mass416.24
IUPAC Name(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol
SMILESCCCCCC(O)/C=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C28H32O3/c1-2-3-6-15-26(29)18-16-25-17-19-27(30-21-23-11-7-4-8-12-23)20-28(25)31-22-24-13-9-5-10-14-24/h4-5,7-14,16-20,26,29H,2-3,6,15,21-22H2,1H3/b18-16+
InChIKeyFMGDIVSRTIKNNW-FBMGVBCBSA-N
XLogP6.80
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.56
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[3,4-bis(phenylmethoxy)phenyl]non-1-en-3-ol
CID 13392879
[4-[3-[2,4-bis(phenylmethoxy)phenyl]-1-hydroxyprop-2-enyl]-3-phenylmethoxyphenyl] dodecanoate
CID 139828645
1-[2,4-bis(phenylmethoxy)phenyl]-3-(2,4-diethoxyphenyl)prop-2-en-1-ol
CID 139828116
3-[2,4-bis(phenylmethoxy)phenyl]-1-(4-methoxy-2-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828511
2-[3-(2,4-diethoxyphenyl)-1-hydroxyprop-2-enyl]-5-phenylmethoxyphenol
CID 139828265
[3-dodecanoyloxy-4-[3-hydroxy-3-(2-hydroxy-4-phenylmethoxyphenyl)prop-1-enyl]phenyl] dodecanoate
CID 139828437
1-(4-ethoxy-2-phenylmethoxyphenyl)-3-(2-methoxy-4-phenylmethoxyphenyl)prop-2-en-1-ol
CID 139828459
1-[(Z)-2-[2,4-bis(phenylmethoxy)phenyl]ethenyl]-2-(methoxymethoxy)-4-phenylmethoxybenzene
CID 52916293
1-(4-phenylmethoxyphenyl)hexan-1-ol
CID 65145694
1-[2,4-bis(phenylmethoxy)phenyl]octan-1-one
CID 141320093
2,4-bis(phenylmethoxy)-1-undecoxybenzene
CID 172808268
1-(4-phenylmethoxyphenyl)heptadecan-1-ol
CID 139807758

Frequently Asked Questions

What is the IUPAC name of (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol?
The IUPAC name of (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol (CID 70461454) is (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol.
What is the SMILES notation for (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol?
The canonical SMILES for (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol is CCCCCC(O)/C=C/c1ccc(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol?
The InChIKey is FMGDIVSRTIKNNW-FBMGVBCBSA-N. The full InChI is InChI=1S/C28H32O3/c1-2-3-6-15-26(29)18-16-25-17-19-27(30-21-23-11-7-4-8-12-23)20-28(25)31-22-24-13-9-5-10-14-24/h4-5,7-14,16-20,26,29H,2-3,6,15,21-22H2,1H3/b18-16+.
What are the key properties of (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol?
(E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol has a molecular weight of 416.56 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2,4-bis(phenylmethoxy)phenyl]oct-1-en-3-ol is sourced from PubChem (CID 70461454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).