[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate

C48H40O12 — CID 175183383

IUPAC[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(C#Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H40O12/c1-3-44(49)56-30-8-28-54-39-22-18-37(19-23-39)46(51)59-41-26-27-43(60-47(52)38-20-24-40(25-21-38)55-29-9-31-57-45(50)4-2)42(32-41)48(53)58-33-36-16-14-35(15-17-36)13-12-34-10-6-5-7-11-34/h3-7,10-11,14-27,32H,1-2,8-9,28-31,33H2
InChIKeyYPGZYZIXSFUKMQ-UHFFFAOYSA-N
MW808.84 g/mol
LogP7.88
Rot. Bonds19

About [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate

[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate (PubChem CID 175183383) has the molecular formula C48H40O12 and a molecular weight of 808.84 g/mol. Its IUPAC name is [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate.

Molecular Properties

Compound Name[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
PubChem CID175183383
Molecular FormulaC48H40O12
Molecular Weight808.84 g/mol
Exact Mass808.25
IUPAC Name[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(C#Cc4ccccc4)cc3)c2)cc1
InChIInChI=1S/C48H40O12/c1-3-44(49)56-30-8-28-54-39-22-18-37(19-23-39)46(51)59-41-26-27-43(60-47(52)38-20-24-40(25-21-38)55-29-9-31-57-45(50)4-2)42(32-41)48(53)58-33-36-16-14-35(15-17-36)13-12-34-10-6-5-7-11-34/h3-7,10-11,14-27,32H,1-2,8-9,28-31,33H2
InChIKeyYPGZYZIXSFUKMQ-UHFFFAOYSA-N
XLogP7.88
TPSA149.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.84
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
bicyclo[2.2.0]hexa-1,3,5-triene;(4-ethynylphenyl)methyl 2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoate
CID 175194492
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
8-[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]oxyoctyl furan-2-carboxylate
CID 54467593
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
3-(4-carbonochloridoylphenoxy)propyl prop-2-enoate;2,5-dihydroxy-N-[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]benzamide;[3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]carbamoyl]-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 158745375
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
but-1-ene;(4-propoxyphenyl)methyl 2,5-bis[(4-dodecoxybenzoyl)oxy]benzoate
CID 91941188
[4-(1,3-dioxo-2-benzofuran-5-carbonyl)oxy-3-[[4-[2-[4-(2-phenylethynyl)phenyl]ethynyl]phenyl]methoxycarbonyl]phenyl] 1,3-dioxo-2-benzofuran-5-carboxylate
CID 137458150

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?
The IUPAC name of [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate (CID 175183383) is [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate.
What is the SMILES notation for [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?
The canonical SMILES for [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate is C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)OCc3ccc(C#Cc4ccccc4)cc3)c2)cc1.
What is the InChIKey of [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?
The InChIKey is YPGZYZIXSFUKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H40O12/c1-3-44(49)56-30-8-28-54-39-22-18-37(19-23-39)46(51)59-41-26-27-43(60-47(52)38-20-24-40(25-21-38)55-29-9-31-57-45(50)4-2)42(32-41)48(53)58-33-36-16-14-35(15-17-36)13-12-34-10-6-5-7-11-34/h3-7,10-11,14-27,32H,1-2,8-9,28-31,33H2.
What are the key properties of [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate?
[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate has a molecular weight of 808.84 g/mol, XLogP of 7.88, 19 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate is sourced from PubChem (CID 175183383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).