3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol

C33H36O4 — CID 139641149

IUPAC3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol
SMILESCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(C)c2)ccc1OCCCO
InChIInChI=1S/C33H36O4/c1-25-23-29(15-17-31(25)36-21-9-19-34)33(27-11-5-3-6-12-27,28-13-7-4-8-14-28)30-16-18-32(26(2)24-30)37-22-10-20-35/h3-8,11-18,23-24,34-35H,9-10,19-22H2,1-2H3
InChIKeyXJOBQNMQRMBBRY-UHFFFAOYSA-N
MW496.65 g/mol
LogP6.21
Rot. Bonds12

About 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol

3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol (PubChem CID 139641149) has the molecular formula C33H36O4 and a molecular weight of 496.65 g/mol. Its IUPAC name is 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol.

Molecular Properties

Compound Name3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol
PubChem CID139641149
Molecular FormulaC33H36O4
Molecular Weight496.65 g/mol
Exact Mass496.26
IUPAC Name3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol
SMILESCc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(C)c2)ccc1OCCCO
InChIInChI=1S/C33H36O4/c1-25-23-29(15-17-31(25)36-21-9-19-34)33(27-11-5-3-6-12-27,28-13-7-4-8-14-28)30-16-18-32(26(2)24-30)37-22-10-20-35/h3-8,11-18,23-24,34-35H,9-10,19-22H2,1-2H3
InChIKeyXJOBQNMQRMBBRY-UHFFFAOYSA-N
XLogP6.21
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.65
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[[4-(3-hydroxypropoxy)-3-phenylphenyl]-diphenylmethyl]-2-phenylphenoxy]propan-1-ol
CID 141468799
3-(4-methylnaphthalen-1-yl)oxypropan-1-ol
CID 15349996
3-[4-[9-[4-(3-hydroxypropoxy)-3-methylphenyl]fluoren-9-yl]-2-methylphenoxy]propan-1-ol
CID 57260014
11-(2-methylphenoxy)undecan-1-ol
CID 123672662
4-tert-butyl-1-(5-chloropentoxy)-2-methylbenzene
CID 43351908
3-[2-[hydroxy(diphenyl)methyl]phenoxy]propan-1-ol
CID 10544702
2-amino-4-(4-tert-butyl-2-methylphenoxy)-2-methylbutan-1-ol
CID 64806676
4-[(3,4-dimethoxyphenyl)-diphenylmethyl]-1,2-dimethoxybenzene
CID 118041037
2-amino-5-(4-tert-butyl-2-methylphenoxy)-2-ethylpentan-1-ol
CID 106810572
4-(4-ethoxy-3-methylphenyl)pentane-1,4-diol
CID 116861567
1-[3-(4-tert-butyl-2-methylphenoxy)propyl]piperidine;oxalic acid
CID 2923350
3-[4-[3-(dimethylamino)propoxy]-3-methylphenyl]-1,3-diphenylbutan-1-one
CID 54294162

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol?
The IUPAC name of 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol (CID 139641149) is 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol.
What is the SMILES notation for 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol?
The canonical SMILES for 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol is Cc1cc(C(c2ccccc2)(c2ccccc2)c2ccc(OCCCO)c(C)c2)ccc1OCCCO.
What is the InChIKey of 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol?
The InChIKey is XJOBQNMQRMBBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36O4/c1-25-23-29(15-17-31(25)36-21-9-19-34)33(27-11-5-3-6-12-27,28-13-7-4-8-14-28)30-16-18-32(26(2)24-30)37-22-10-20-35/h3-8,11-18,23-24,34-35H,9-10,19-22H2,1-2H3.
What are the key properties of 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol?
3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol has a molecular weight of 496.65 g/mol, XLogP of 6.21, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-(3-hydroxypropoxy)-3-methylphenyl]-diphenylmethyl]-2-methylphenoxy]propan-1-ol is sourced from PubChem (CID 139641149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).