[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate

C37H41BrO3 — CID 102379828

IUPAC[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
SMILESCCCCCCc1cc(C#Cc2ccc(OC(=O)C(C)Br)cc2)c(CCCCCC)cc1C#Cc1ccc(O)cc1
InChIInChI=1S/C37H41BrO3/c1-4-6-8-10-12-31-27-34(21-15-30-18-24-36(25-19-30)41-37(40)28(3)38)32(13-11-9-7-5-2)26-33(31)20-14-29-16-22-35(39)23-17-29/h16-19,22-28,39H,4-13H2,1-3H3
InChIKeyLVYSEVOHJSNGAX-UHFFFAOYSA-N
MW613.64 g/mol
LogP9.13
Rot. Bonds12

About [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate

[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate (PubChem CID 102379828) has the molecular formula C37H41BrO3 and a molecular weight of 613.64 g/mol. Its IUPAC name is [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate.

Molecular Properties

Compound Name[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
PubChem CID102379828
Molecular FormulaC37H41BrO3
Molecular Weight613.64 g/mol
Exact Mass612.22
IUPAC Name[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate
SMILESCCCCCCc1cc(C#Cc2ccc(OC(=O)C(C)Br)cc2)c(CCCCCC)cc1C#Cc1ccc(O)cc1
InChIInChI=1S/C37H41BrO3/c1-4-6-8-10-12-31-27-34(21-15-30-18-24-36(25-19-30)41-37(40)28(3)38)32(13-11-9-7-5-2)26-33(31)20-14-29-16-22-35(39)23-17-29/h16-19,22-28,39H,4-13H2,1-3H3
InChIKeyLVYSEVOHJSNGAX-UHFFFAOYSA-N
XLogP9.13
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.64
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-[4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-dipentylbenzene
CID 101400552
1,4-bis[2-[2,5-diethyl-4-[2-(4-octylphenyl)ethynyl]phenyl]ethynyl]-2,5-diethylbenzene
CID 101365692
2-[4-[3-hexyl-4-[2-[4-[4-(2-methoxyethoxy)phenyl]phenyl]ethynyl]phenyl]phenoxy]ethyl 2-(hydroxymethyl)prop-2-enoate
CID 135247820
[4-[2-(4-butylphenyl)ethynyl]phenyl] (2S)-2-phenylpropanoate
CID 177385008
(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
S-[4-[2-[4-[2-(4-acetylsulfanylphenyl)ethynyl]-3-dodecylphenyl]ethynyl]phenyl] ethanethioate
CID 10722205
[4-[2-(4-hexylphenyl)ethynyl]phenyl] prop-2-enoate
CID 145128079
2-[4-[2-[2,5-dihexyl-4-[2-[4-(oxan-2-yloxy)phenyl]ethynyl]phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl-tri(propan-2-yl)silane
CID 10819526
[4-[2-(2,4,5-trimethylphenyl)ethynyl]phenyl] 2-methylbutanoate
CID 22976479
N-[4-[2-[4-[2-[4-formamido-3,5-di(propan-2-yl)phenyl]ethynyl]-2,5-dihexylphenyl]ethynyl]-2,6-di(propan-2-yl)phenyl]formamide
CID 102322652
[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[4-[2-[2,5-dihexoxy-4-[2-[4-(2-sulfanylideneacetyl)oxyphenyl]ethynyl]phenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]-2,5-dihexoxyphenyl]ethynyl]phenyl] 2-sulfanylideneacetate
CID 101336076
[4-(5-methyl-3-octylthiophen-2-yl)phenyl] 2-methylpropanoate
CID 58219190

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate?
The IUPAC name of [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate (CID 102379828) is [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate.
What is the SMILES notation for [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate?
The canonical SMILES for [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate is CCCCCCc1cc(C#Cc2ccc(OC(=O)C(C)Br)cc2)c(CCCCCC)cc1C#Cc1ccc(O)cc1.
What is the InChIKey of [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate?
The InChIKey is LVYSEVOHJSNGAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41BrO3/c1-4-6-8-10-12-31-27-34(21-15-30-18-24-36(25-19-30)41-37(40)28(3)38)32(13-11-9-7-5-2)26-33(31)20-14-29-16-22-35(39)23-17-29/h16-19,22-28,39H,4-13H2,1-3H3.
What are the key properties of [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate?
[4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate has a molecular weight of 613.64 g/mol, XLogP of 9.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,5-dihexyl-4-[2-(4-hydroxyphenyl)ethynyl]phenyl]ethynyl]phenyl] 2-bromopropanoate is sourced from PubChem (CID 102379828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).