1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol

C27H28O2 — CID 141079704

IUPAC1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(OCc2ccccc2)c(C(C)(C)C)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C27H28O2/c1-6-24(28)22-16-23(21-14-12-19(2)13-15-21)26(27(3,4)5)25(17-22)29-18-20-10-8-7-9-11-20/h1,7-17,24,28H,18H2,2-5H3
InChIKeyXXXNQKOAKIXSHZ-UHFFFAOYSA-N
MW384.52 g/mol
LogP6.21
Rot. Bonds5

About 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol

1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol (PubChem CID 141079704) has the molecular formula C27H28O2 and a molecular weight of 384.52 g/mol. Its IUPAC name is 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol
PubChem CID141079704
Molecular FormulaC27H28O2
Molecular Weight384.52 g/mol
Exact Mass384.21
IUPAC Name1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol
SMILESC#CC(O)c1cc(OCc2ccccc2)c(C(C)(C)C)c(-c2ccc(C)cc2)c1
InChIInChI=1S/C27H28O2/c1-6-24(28)22-16-23(21-14-12-19(2)13-15-21)26(27(3,4)5)25(17-22)29-18-20-10-8-7-9-11-20/h1,7-17,24,28H,18H2,2-5H3
InChIKeyXXXNQKOAKIXSHZ-UHFFFAOYSA-N
XLogP6.21
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.52
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxy-4-phenylmethoxyphenyl)prop-2-yn-1-ol
CID 15888378
(S)-(3-methoxy-4-phenylmethoxyphenyl)-(4-methylphenyl)methanol
CID 129384165
4-[3-[4-tert-butyl-3-(4-tert-butylphenyl)-5-phenylmethoxyphenyl]-3-oxoprop-1-enyl]benzoic acid
CID 67020790
3-(5-methyl-2-phenylmethoxyphenyl)-3-phenylpropan-1-ol
CID 11290507
2-methyl-4-(4-methylphenyl)-1-phenylmethoxybenzene
CID 142190093
methanol;2-phenylmethoxybicyclo[3.1.0]hexa-1,3,5-triene
CID 174530188
1-(4-ethynyl-2-phenylmethoxyphenyl)-2-fluoro-4-methylbenzene
CID 176508551
5-(2,5-dimethylphenyl)-2-phenylmethoxybenzonitrile
CID 175686489
(3S)-4,4-dimethyl-5-phenylpent-1-yn-3-ol
CID 11665538
(4-methylphenyl)-(8-phenylmethoxyquinazolin-6-yl)methanol
CID 150160926
5-tert-butyl-1-(4-fluorophenyl)-2-phenylmethoxy-3-propan-2-ylbenzene
CID 14515043
1-(4-ethylphenyl)-4-ethynyl-2-phenylmethoxybenzene
CID 176508535

Frequently Asked Questions

What is the IUPAC name of 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol?
The IUPAC name of 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol (CID 141079704) is 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol.
What is the SMILES notation for 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol?
The canonical SMILES for 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol is C#CC(O)c1cc(OCc2ccccc2)c(C(C)(C)C)c(-c2ccc(C)cc2)c1.
What is the InChIKey of 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol?
The InChIKey is XXXNQKOAKIXSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28O2/c1-6-24(28)22-16-23(21-14-12-19(2)13-15-21)26(27(3,4)5)25(17-22)29-18-20-10-8-7-9-11-20/h1,7-17,24,28H,18H2,2-5H3.
What are the key properties of 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol?
1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol has a molecular weight of 384.52 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-tert-butyl-3-(4-methylphenyl)-5-phenylmethoxyphenyl]prop-2-yn-1-ol is sourced from PubChem (CID 141079704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).