[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate

C74H70N2O6 — CID 23533096

IUPAC[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C3C(C(=O)Nc4ccc(C#Cc5ccccc5)cc4)C(c4ccc(OC(=O)c5ccc(CCCCCCC)cc5)cc4)C3C(=O)Nc3ccc(C#Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C74H70N2O6/c1-3-5-7-9-13-23-55-29-37-61(38-30-55)73(79)81-65-49-41-59(42-50-65)67-69(71(77)75-63-45-33-57(34-46-63)27-25-53-19-15-11-16-20-53)68(70(67)72(78)76-64-47-35-58(36-48-64)28-26-54-21-17-12-18-22-54)60-43-51-66(52-44-60)82-74(80)62-39-31-56(32-40-62)24-14-10-8-6-4-2/h11-12,15-22,29-52,67-70H,3-10,13-14,23-24H2,1-2H3,(H,75,77)(H,76,78)
InChIKeyIXNJQPOBFLUAGR-UHFFFAOYSA-N
MW1083.38 g/mol
LogP16.34
Rot. Bonds22

About [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate

[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate (PubChem CID 23533096) has the molecular formula C74H70N2O6 and a molecular weight of 1083.38 g/mol. Its IUPAC name is [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
PubChem CID23533096
Molecular FormulaC74H70N2O6
Molecular Weight1083.38 g/mol
Exact Mass1082.52
IUPAC Name[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(C3C(C(=O)Nc4ccc(C#Cc5ccccc5)cc4)C(c4ccc(OC(=O)c5ccc(CCCCCCC)cc5)cc4)C3C(=O)Nc3ccc(C#Cc4ccccc4)cc3)cc2)cc1
InChIInChI=1S/C74H70N2O6/c1-3-5-7-9-13-23-55-29-37-61(38-30-55)73(79)81-65-49-41-59(42-50-65)67-69(71(77)75-63-45-33-57(34-46-63)27-25-53-19-15-11-16-20-53)68(70(67)72(78)76-64-47-35-58(36-48-64)28-26-54-21-17-12-18-22-54)60-43-51-66(52-44-60)82-74(80)62-39-31-56(32-40-62)24-14-10-8-6-4-2/h11-12,15-22,29-52,67-70H,3-10,13-14,23-24H2,1-2H3,(H,75,77)(H,76,78)
InChIKeyIXNJQPOBFLUAGR-UHFFFAOYSA-N
XLogP16.34
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.38
LogP ≤ 516.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[2-[3-[2-[4-(4-octylbenzoyl)oxyphenyl]ethynyl]phenyl]ethynyl]phenyl] 4-octylbenzoate
CID 100960860
[4-[2-(4-but-1-ynylphenyl)ethynyl]phenyl] 4-heptylbenzoate
CID 67827261
phenyl 4-octadecylbenzoate
CID 23321542
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
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
2-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid
CID 19920818
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-heptylphenyl) 4-(4-ethylcyclohexyl)benzoate
CID 23334865

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate?
The IUPAC name of [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate (CID 23533096) is [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate?
The canonical SMILES for [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(C3C(C(=O)Nc4ccc(C#Cc5ccccc5)cc4)C(c4ccc(OC(=O)c5ccc(CCCCCCC)cc5)cc4)C3C(=O)Nc3ccc(C#Cc4ccccc4)cc3)cc2)cc1.
What is the InChIKey of [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate?
The InChIKey is IXNJQPOBFLUAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70N2O6/c1-3-5-7-9-13-23-55-29-37-61(38-30-55)73(79)81-65-49-41-59(42-50-65)67-69(71(77)75-63-45-33-57(34-46-63)27-25-53-19-15-11-16-20-53)68(70(67)72(78)76-64-47-35-58(36-48-64)28-26-54-21-17-12-18-22-54)60-43-51-66(52-44-60)82-74(80)62-39-31-56(32-40-62)24-14-10-8-6-4-2/h11-12,15-22,29-52,67-70H,3-10,13-14,23-24H2,1-2H3,(H,75,77)(H,76,78).
What are the key properties of [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate?
[4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate has a molecular weight of 1083.38 g/mol, XLogP of 16.34, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-(4-heptylbenzoyl)oxyphenyl]-2,4-bis[[4-(2-phenylethynyl)phenyl]carbamoyl]cyclobutyl]phenyl] 4-heptylbenzoate is sourced from PubChem (CID 23533096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).