methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate

C27H34O4 — CID 22619461

IUPACmethyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate
SMILESCCCCCCOc1ccc(C(O)C#Cc2ccc(C(=O)OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C27H34O4/c1-6-7-8-9-18-31-25-17-15-22(19-23(25)27(2,3)4)24(28)16-12-20-10-13-21(14-11-20)26(29)30-5/h10-11,13-15,17,19,24,28H,6-9,18H2,1-5H3
InChIKeyWRAZSPXEOSFPOH-UHFFFAOYSA-N
MW422.57 g/mol
LogP5.81
Rot. Bonds8

About methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate

methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate (PubChem CID 22619461) has the molecular formula C27H34O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate
PubChem CID22619461
Molecular FormulaC27H34O4
Molecular Weight422.57 g/mol
Exact Mass422.25
IUPAC Namemethyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate
SMILESCCCCCCOc1ccc(C(O)C#Cc2ccc(C(=O)OC)cc2)cc1C(C)(C)C
InChIInChI=1S/C27H34O4/c1-6-7-8-9-18-31-25-17-15-22(19-23(25)27(2,3)4)24(28)16-12-20-10-13-21(14-11-20)26(29)30-5/h10-11,13-15,17,19,24,28H,6-9,18H2,1-5H3
InChIKeyWRAZSPXEOSFPOH-UHFFFAOYSA-N
XLogP5.81
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.57
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[4-[2-(4-pentoxyphenyl)ethynyl]phenyl]benzoate
CID 10023794
methyl 4-[1-(3-methoxy-4-pentoxyphenyl)ethyl]benzoate
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methyl 4-amino-3-octoxybenzoate
CID 15434652
methyl 4-amino-3-nonoxybenzoate
CID 43380216
3-tert-butyl-4-decoxy-N-[(1-methylpyridin-1-ium-4-yl)methyl]benzamide iodide
CID 19015305
(2,3-difluoro-4-heptoxyphenyl) 4-hexoxybenzoate
CID 19103799
methyl 4-(4-methoxy-3-methylbut-1-ynyl)benzoate
CID 171072326
4-[2-(4-hexoxyphenyl)ethynyl]benzoic acid
CID 122365436
methyl 4-(3-hydroxybut-1-ynyl)benzoate
CID 23006394
3,4-di(tridecoxy)benzoic acid
CID 66940296
(3,5-difluorophenyl) 4-[2-(4-heptoxyphenyl)ethynyl]benzoate
CID 102018030
methyl 4-(5-octoxy-5-oxopentoxy)benzoate
CID 101216766

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate?
The IUPAC name of methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate (CID 22619461) is methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate.
What is the SMILES notation for methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate?
The canonical SMILES for methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate is CCCCCCOc1ccc(C(O)C#Cc2ccc(C(=O)OC)cc2)cc1C(C)(C)C.
What is the InChIKey of methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate?
The InChIKey is WRAZSPXEOSFPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34O4/c1-6-7-8-9-18-31-25-17-15-22(19-23(25)27(2,3)4)24(28)16-12-20-10-13-21(14-11-20)26(29)30-5/h10-11,13-15,17,19,24,28H,6-9,18H2,1-5H3.
What are the key properties of methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate?
methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate has a molecular weight of 422.57 g/mol, XLogP of 5.81, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(3-tert-butyl-4-hexoxyphenyl)-3-hydroxyprop-1-ynyl]benzoate is sourced from PubChem (CID 22619461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).