(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol

C49H40O5 — CID 87766229

IUPAC(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol
SMILESCOc1ccc(C(O[C@@H](CO)COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H40O5/c1-51-43-26-22-41(23-27-43)49(40-9-4-3-5-10-40,42-24-28-44(52-2)29-25-42)54-45(31-50)33-53-32-35-13-11-34(12-14-35)15-16-36-17-18-39-20-19-37-7-6-8-38-21-30-46(36)48(39)47(37)38/h3-14,17-30,45,50H,31-33H2,1-2H3/t45-/m0/s1
InChIKeyLYZOKTIXTJYVHR-GWHBCOKCSA-N
MW708.85 g/mol
LogP9.89
Rot. Bonds12

About (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol

(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol (PubChem CID 87766229) has the molecular formula C49H40O5 and a molecular weight of 708.85 g/mol. Its IUPAC name is (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol
PubChem CID87766229
Molecular FormulaC49H40O5
Molecular Weight708.85 g/mol
Exact Mass708.29
IUPAC Name(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol
SMILESCOc1ccc(C(O[C@@H](CO)COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1
InChIInChI=1S/C49H40O5/c1-51-43-26-22-41(23-27-43)49(40-9-4-3-5-10-40,42-24-28-44(52-2)29-25-42)54-45(31-50)33-53-32-35-13-11-34(12-14-35)15-16-36-17-18-39-20-19-37-7-6-8-38-21-30-46(36)48(39)47(37)38/h3-14,17-30,45,50H,31-33H2,1-2H3/t45-/m0/s1
InChIKeyLYZOKTIXTJYVHR-GWHBCOKCSA-N
XLogP9.89
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.85
LogP ≤ 59.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol with MolForge

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Related Compounds

[1-methoxy-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-2-yl]oxy-methylphosphinic acid
CID 102136776
3-[[(2S)-1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)naphthalen-1-yl]methoxy]propan-2-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 25137269
1-[bis(4-methoxyphenyl)-phenylmethoxy]-3-pyren-1-yloxyheptan-2-ol
CID 87931940
2,3-dimethoxypropoxymethylbenzene;ethane;pyrene
CID 161050908
(2S)-1-[(4-methoxyphenyl)-diphenylmethoxy]-3-[(4-phenoxyphenyl)methoxy]propan-2-ol
CID 10325161
2-bromo-2-[(4-methoxyphenyl)-diphenylmethoxy]ethanol
CID 66776928
(2R,3S)-1-[(4-methoxyphenyl)methoxy]-4-(naphthalen-2-ylmethoxy)butane-2,3-diol
CID 100966821
(2R,3R)-4-[bis(4-methoxyphenyl)-phenylmethoxy]butane-1,2,3-triol
CID 67864554
(2R)-3-[(4-methoxyphenyl)methoxy]-2-phenylpropan-1-ol
CID 101173435
2-trityloxypropane-1,3-diol
CID 174565269
4-(2-pyren-1-ylethynyl)benzonitrile
CID 53231628
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol?
The IUPAC name of (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol (CID 87766229) is (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol.
What is the SMILES notation for (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol?
The canonical SMILES for (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol is COc1ccc(C(O[C@@H](CO)COCc2ccc(C#Cc3ccc4ccc5cccc6ccc3c4c56)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1.
What is the InChIKey of (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol?
The InChIKey is LYZOKTIXTJYVHR-GWHBCOKCSA-N. The full InChI is InChI=1S/C49H40O5/c1-51-43-26-22-41(23-27-43)49(40-9-4-3-5-10-40,42-24-28-44(52-2)29-25-42)54-45(31-50)33-53-32-35-13-11-34(12-14-35)15-16-36-17-18-39-20-19-37-7-6-8-38-21-30-46(36)48(39)47(37)38/h3-14,17-30,45,50H,31-33H2,1-2H3/t45-/m0/s1.
What are the key properties of (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol?
(2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol has a molecular weight of 708.85 g/mol, XLogP of 9.89, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[bis(4-methoxyphenyl)-phenylmethoxy]-3-[[4-(2-pyren-1-ylethynyl)phenyl]methoxy]propan-1-ol is sourced from PubChem (CID 87766229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).