(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

C39H36O4 — CID 91533661

IUPAC(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O4/c1-4-5-6-7-30(3)43-39(41)37-26-22-34(23-27-37)19-17-32-14-12-31(13-15-32)16-18-33-20-24-36(25-21-33)38(40)42-28-35-10-8-29(2)9-11-35/h8-15,20-27,30H,4-7,28H2,1-3H3
InChIKeyGCUZOODHAIYKEL-UHFFFAOYSA-N
MW568.71 g/mol
LogP8.28
Rot. Bonds9

About (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate

(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (PubChem CID 91533661) has the molecular formula C39H36O4 and a molecular weight of 568.71 g/mol. Its IUPAC name is (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.

Molecular Properties

Compound Name(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
PubChem CID91533661
Molecular FormulaC39H36O4
Molecular Weight568.71 g/mol
Exact Mass568.26
IUPAC Name(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
SMILESCCCCCC(C)OC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCc4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C39H36O4/c1-4-5-6-7-30(3)43-39(41)37-26-22-34(23-27-37)19-17-32-14-12-31(13-15-32)16-18-33-20-24-36(25-21-33)38(40)42-28-35-10-8-29(2)9-11-35/h8-15,20-27,30H,4-7,28H2,1-3H3
InChIKeyGCUZOODHAIYKEL-UHFFFAOYSA-N
XLogP8.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 58.28
H-Bond Donors ≤ 50
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

[(2R)-octan-2-yl] 4-methylbenzoate
CID 15358408
octan-2-yl 4-[[4-(4-methylphenyl)phenoxy]methyl]benzoate
CID 20641236
4-O-decan-2-yl 1-O-ethyl benzene-1,4-dicarboxylate
CID 91727080
[(2R)-octan-2-yl] 4-[[4-[[4-[(2R)-octan-2-yl]oxycarbonylphenyl]methoxy]phenoxy]methyl]benzoate
CID 139602078
[(2S)-heptan-2-yl] 4-[4-[4-[(2S)-heptan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 70011621
didecan-2-yl benzene-1,4-dicarboxylate
CID 91724696
octan-2-yl 4-cyanobenzoate
CID 582576
[(2S)-octan-2-yl] 4-[4-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]phenyl]benzoate
CID 7154596
[(2S)-octan-2-yl] 4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]benzoate
CID 102491977
[(2R)-nonan-2-yl] 4-ethynylbenzoate
CID 13008221
4-O-heptan-2-yl 1-O-tridecyl benzene-1,4-dicarboxylate
CID 91724728
(4-octoxyphenyl) 4-[2-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]ethynyl]benzoate
CID 102437397

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The IUPAC name of (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate (CID 91533661) is (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate.
What is the SMILES notation for (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The canonical SMILES for (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is CCCCCC(C)OC(=O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)OCc4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
The InChIKey is GCUZOODHAIYKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H36O4/c1-4-5-6-7-30(3)43-39(41)37-26-22-34(23-27-37)19-17-32-14-12-31(13-15-32)16-18-33-20-24-36(25-21-33)38(40)42-28-35-10-8-29(2)9-11-35/h8-15,20-27,30H,4-7,28H2,1-3H3.
What are the key properties of (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate?
(4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate has a molecular weight of 568.71 g/mol, XLogP of 8.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)methyl 4-[2-[4-[2-(4-heptan-2-yloxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate is sourced from PubChem (CID 91533661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).