[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate

C30H22O4 — CID 170244704

IUPAC[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22O4/c1-21-3-13-25(14-4-21)29(31)33-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)34-30(32)26-15-5-22(2)6-16-26/h3-6,9-20H,1-2H3
InChIKeyBLCFXLBPMUWMSY-UHFFFAOYSA-N
MW446.50 g/mol
LogP6.14
Rot. Bonds4

About [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate

[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate (PubChem CID 170244704) has the molecular formula C30H22O4 and a molecular weight of 446.50 g/mol. Its IUPAC name is [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
PubChem CID170244704
Molecular FormulaC30H22O4
Molecular Weight446.50 g/mol
Exact Mass446.15
IUPAC Name[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1
InChIInChI=1S/C30H22O4/c1-21-3-13-25(14-4-21)29(31)33-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)34-30(32)26-15-5-22(2)6-16-26/h3-6,9-20H,1-2H3
InChIKeyBLCFXLBPMUWMSY-UHFFFAOYSA-N
XLogP6.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.50
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
(4-methylphenyl) 4-[2-(4-butylphenyl)ethynyl]benzoate
CID 19027320
ethane;[4-(4-methylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 91606388
(4-phenoxycarbonylphenyl) 4-(2-phenylethynyl)benzoate
CID 20724320
[4-(4-methylphenyl)phenyl] 4-[2-(4-methylphenyl)-2-oxoacetyl]benzoate
CID 162123993
ethane;[4-[(4-methylphenoxy)methoxy]phenyl] 4-methylbenzoate
CID 90859529
1,4-bis[2-(4-methylphenyl)ethyl]benzene;ethane;1-methyl-4-[[4-[2-(4-methylphenyl)ethynyl]phenyl]peroxymethyl]benzene;[4-(4-methylphenoxy)carbonylphenyl] 4-methylbenzoate
CID 159709654
tris(4-methylphenyl) benzene-1,3,5-tricarboxylate
CID 54080093
methane;(4-methylphenyl) 4-chlorobenzoate
CID 158517384
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate (CID 170244704) is [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(C#Cc3ccc(OC(=O)c4ccc(C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate?
The InChIKey is BLCFXLBPMUWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O4/c1-21-3-13-25(14-4-21)29(31)33-27-17-9-23(10-18-27)7-8-24-11-19-28(20-12-24)34-30(32)26-15-5-22(2)6-16-26/h3-6,9-20H,1-2H3.
What are the key properties of [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate?
[4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate has a molecular weight of 446.50 g/mol, XLogP of 6.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-(4-methylbenzoyl)oxyphenyl]ethynyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 170244704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).