(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol

C41H58O4 — CID 68745223

IUPAC(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
SMILESCCCCCCCC/C=C/CCCCCCCC(O)CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C41H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-38(42)33-34-45-41(35-22-19-18-20-23-35,36-25-29-39(43-2)30-26-36)37-27-31-40(44-3)32-28-37/h11-12,18-20,22-23,25-32,38,42H,4-10,13-17,21,24,33-34H2,1-3H3/b12-11+
InChIKeyNYZXNXCHBWUALM-VAWYXSNFSA-N
MW614.91 g/mol
LogP10.80
Rot. Bonds24

About (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol

(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol (PubChem CID 68745223) has the molecular formula C41H58O4 and a molecular weight of 614.91 g/mol. Its IUPAC name is (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol.

Molecular Properties

Compound Name(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
PubChem CID68745223
Molecular FormulaC41H58O4
Molecular Weight614.91 g/mol
Exact Mass614.43
IUPAC Name(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol
SMILESCCCCCCCC/C=C/CCCCCCCC(O)CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1
InChIInChI=1S/C41H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-38(42)33-34-45-41(35-22-19-18-20-23-35,36-25-29-39(43-2)30-26-36)37-27-31-40(44-3)32-28-37/h11-12,18-20,22-23,25-32,38,42H,4-10,13-17,21,24,33-34H2,1-3H3/b12-11+
InChIKeyNYZXNXCHBWUALM-VAWYXSNFSA-N
XLogP10.80
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.91
LogP ≤ 510.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

1-[bis(4-methoxyphenyl)-phenylmethoxy]nonan-3-ol
CID 143649283
1-trityloxytetradecan-3-ol
CID 71342983
(3R)-1-trityloxytetradecan-3-ol
CID 15104977
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[(Z)-docos-13-enoxy]propan-2-ol
CID 118667697
1-[dodecoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 101094688
1-[2,3-bis[(9Z,12Z)-octadeca-9,12-dienoxy]propoxy-(4-methoxyphenyl)-phenylmethyl]-4-methoxybenzene
CID 68663211
(2R)-1-hexadecoxy-3-[(4-methoxyphenyl)-diphenylmethoxy]propan-2-ol
CID 14260773
(2S)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 58798149
4-[bis(4-methoxyphenyl)-phenylmethoxy]butan-2-ol
CID 22022612
1-trityloxyoctadecan-2-ol
CID 10436974
1,5-ditrityloxypentan-3-ol
CID 140507927
[3,4-bis[(Z)-octadec-9-enoxy]butoxy-diphenylmethyl]benzene
CID 100961937

Frequently Asked Questions

What is the IUPAC name of (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol?
The IUPAC name of (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol (CID 68745223) is (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol.
What is the SMILES notation for (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol?
The canonical SMILES for (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol is CCCCCCCC/C=C/CCCCCCCC(O)CCOC(c1ccccc1)(c1ccc(OC)cc1)c1ccc(OC)cc1.
What is the InChIKey of (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol?
The InChIKey is NYZXNXCHBWUALM-VAWYXSNFSA-N. The full InChI is InChI=1S/C41H58O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-24-38(42)33-34-45-41(35-22-19-18-20-23-35,36-25-29-39(43-2)30-26-36)37-27-31-40(44-3)32-28-37/h11-12,18-20,22-23,25-32,38,42H,4-10,13-17,21,24,33-34H2,1-3H3/b12-11+.
What are the key properties of (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol?
(E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol has a molecular weight of 614.91 g/mol, XLogP of 10.80, 24 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[bis(4-methoxyphenyl)-phenylmethoxy]icos-11-en-3-ol is sourced from PubChem (CID 68745223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).