2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol

C50H56O6 — CID 122553241

IUPAC2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol
SMILESOc1cccc(COCCCc2ccccc2)c1COCCCc1ccccc1.Oc1cccc(COCCc2ccccc2)c1COCCc1ccccc1
InChIInChI=1S/C26H30O3.C24H26O3/c27-26-17-7-16-24(20-28-18-8-14-22-10-3-1-4-11-22)25(26)21-29-19-9-15-23-12-5-2-6-13-23;25-24-13-7-12-22(18-26-16-14-20-8-3-1-4-9-20)23(24)19-27-17-15-21-10-5-2-6-11-21/h1-7,10-13,16-17,27H,8-9,14-15,18-21H2;1-13,25H,14-19H2
InChIKeyATYRULHYEYYTJT-UHFFFAOYSA-N
MW752.99 g/mol
LogP10.60
Rot. Bonds22

About 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol

2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol (PubChem CID 122553241) has the molecular formula C50H56O6 and a molecular weight of 752.99 g/mol. Its IUPAC name is 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol.

Molecular Properties

Compound Name2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol
PubChem CID122553241
Molecular FormulaC50H56O6
Molecular Weight752.99 g/mol
Exact Mass752.41
IUPAC Name2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol
SMILESOc1cccc(COCCCc2ccccc2)c1COCCCc1ccccc1.Oc1cccc(COCCc2ccccc2)c1COCCc1ccccc1
InChIInChI=1S/C26H30O3.C24H26O3/c27-26-17-7-16-24(20-28-18-8-14-22-10-3-1-4-11-22)25(26)21-29-19-9-15-23-12-5-2-6-13-23;25-24-13-7-12-22(18-26-16-14-20-8-3-1-4-9-20)23(24)19-27-17-15-21-10-5-2-6-11-21/h1-7,10-13,16-17,27H,8-9,14-15,18-21H2;1-13,25H,14-19H2
InChIKeyATYRULHYEYYTJT-UHFFFAOYSA-N
XLogP10.60
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.99
LogP ≤ 510.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tris(2-phenylethoxymethyl)phenol
CID 67178910
2-(6-phenylhexoxymethyl)phenol
CID 67178479
2-(2-phenylethoxymethyl)benzamide
CID 173153256
[6-(3-phenylpropoxymethyl)-2-pyridinyl]methanamine
CID 106908261
1-iodo-4-(3-phenylmethoxypropyl)benzene
CID 10937065
1-butyl-4-(2-phenylmethoxyethyl)benzene
CID 137452332
2-(12-phenyldodecyl)phenol
CID 70505621
1-[2-(3-phenylpropoxy)ethyl]indol-4-ol
CID 18351773
3-fluoro-4-(3-phenylpropoxymethyl)benzoic acid
CID 63073302
N-[[3-(3-phenylpropoxymethyl)phenyl]methyl]ethanamine
CID 62485606
8-(8-phenyloctoxy)octylbenzene
CID 56628536
2-(3-fluoropropoxy)ethylbenzene
CID 177433926

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol?
The IUPAC name of 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol (CID 122553241) is 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol.
What is the SMILES notation for 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol?
The canonical SMILES for 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol is Oc1cccc(COCCCc2ccccc2)c1COCCCc1ccccc1.Oc1cccc(COCCc2ccccc2)c1COCCc1ccccc1.
What is the InChIKey of 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol?
The InChIKey is ATYRULHYEYYTJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O3.C24H26O3/c27-26-17-7-16-24(20-28-18-8-14-22-10-3-1-4-11-22)25(26)21-29-19-9-15-23-12-5-2-6-13-23;25-24-13-7-12-22(18-26-16-14-20-8-3-1-4-9-20)23(24)19-27-17-15-21-10-5-2-6-11-21/h1-7,10-13,16-17,27H,8-9,14-15,18-21H2;1-13,25H,14-19H2.
What are the key properties of 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol?
2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol has a molecular weight of 752.99 g/mol, XLogP of 10.60, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(2-phenylethoxymethyl)phenol;2,3-bis(3-phenylpropoxymethyl)phenol is sourced from PubChem (CID 122553241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).