8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate

C70H74N2O8 — CID 23533105

IUPAC8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCCOC(=O)C(=C)C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C70H74N2O8/c1-51(2)69(75)79-49-21-11-7-5-9-19-47-77-61-43-35-57(36-44-61)63-65(67(73)71-59-39-31-55(32-40-59)29-27-53-23-15-13-16-24-53)64(66(63)68(74)72-60-41-33-56(34-42-60)30-28-54-25-17-14-18-26-54)58-37-45-62(46-38-58)78-48-20-10-6-8-12-22-50-80-70(76)52(3)4/h13-18,23-26,31-46,63-66H,1,3,5-12,19-22,47-50H2,2,4H3,(H,71,73)(H,72,74)
InChIKeyPIISPQOGBDMAEC-UHFFFAOYSA-N
MW1071.37 g/mol
LogP14.55
Rot. Bonds28

About 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate

8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate (PubChem CID 23533105) has the molecular formula C70H74N2O8 and a molecular weight of 1071.37 g/mol. Its IUPAC name is 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate
PubChem CID23533105
Molecular FormulaC70H74N2O8
Molecular Weight1071.37 g/mol
Exact Mass1070.54
IUPAC Name8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCCOC(=O)C(=C)C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1
InChIInChI=1S/C70H74N2O8/c1-51(2)69(75)79-49-21-11-7-5-9-19-47-77-61-43-35-57(36-44-61)63-65(67(73)71-59-39-31-55(32-40-59)29-27-53-23-15-13-16-24-53)64(66(63)68(74)72-60-41-33-56(34-42-60)30-28-54-25-17-14-18-26-54)58-37-45-62(46-38-58)78-48-20-10-6-8-12-22-50-80-70(76)52(3)4/h13-18,23-26,31-46,63-66H,1,3,5-12,19-22,47-50H2,2,4H3,(H,71,73)(H,72,74)
InChIKeyPIISPQOGBDMAEC-UHFFFAOYSA-N
XLogP14.55
TPSA129.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds28
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001071.37
LogP ≤ 514.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate with MolForge

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Related Compounds

2,4-bis(4-octoxyphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide;2-(4-butoxyphenyl)-4-(4-methylphenyl)-1-N,3-N-bis[4-(2-phenylethynyl)phenyl]cyclobutane-1,3-dicarboxamide
CID 91548807
4-[4-[2-[4-[4-(2-methylprop-2-enoyloxy)butoxy]phenyl]ethynyl]phenoxy]butyl 2-methylprop-2-enoate
CID 58987347
[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
CID 23533096
6-[4-[4-(4-methylphenyl)buta-1,3-diynyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 118375334
2-(4-acetamidophenoxy)ethyl 2-methylprop-2-enoate
CID 70603305
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
8-naphthalen-2-yloxyoctyl 2-methylprop-2-enoate
CID 67166599
11-[2,3,4,5,6-pentakis[2-[4-(4-dodecoxyphenyl)phenyl]ethynyl]phenoxy]undecyl 2-methylprop-2-enoate
CID 101162428
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951

Frequently Asked Questions

What is the IUPAC name of 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate?
The IUPAC name of 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate (CID 23533105) is 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate.
What is the SMILES notation for 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate?
The canonical SMILES for 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCCCOc1ccc(C2C(C(=O)Nc3ccc(C#Cc4ccccc4)cc3)C(c3ccc(OCCCCCCCCOC(=O)C(=C)C)cc3)C2C(=O)Nc2ccc(C#Cc3ccccc3)cc2)cc1.
What is the InChIKey of 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate?
The InChIKey is PIISPQOGBDMAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H74N2O8/c1-51(2)69(75)79-49-21-11-7-5-9-19-47-77-61-43-35-57(36-44-61)63-65(67(73)71-59-39-31-55(32-40-59)29-27-53-23-15-13-16-24-53)64(66(63)68(74)72-60-41-33-56(34-42-60)30-28-54-25-17-14-18-26-54)58-37-45-62(46-38-58)78-48-20-10-6-8-12-22-50-80-70(76)52(3)4/h13-18,23-26,31-46,63-66H,1,3,5-12,19-22,47-50H2,2,4H3,(H,71,73)(H,72,74).
What are the key properties of 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate?
8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate has a molecular weight of 1071.37 g/mol, XLogP of 14.55, 28 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[3-[4-[8-(2-methylprop-2-enoyloxy)octoxy]phenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenoxy]octyl 2-methylprop-2-enoate is sourced from PubChem (CID 23533105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).