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

C97H75ClN2O18 — CID 158745375

IUPAC3-(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
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Cl)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)Nc3ccc(C#Cc4ccc(C#Cc5ccccc5)cc4)cc3)c2)cc1.O=C(Nc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O
InChIInChI=1S/C55H43NO11.C29H19NO3.C13H13ClO4/c1-3-51(57)64-36-8-34-62-46-28-22-43(23-29-46)54(60)66-48-32-33-50(67-55(61)44-24-30-47(31-25-44)63-35-9-37-65-52(58)4-2)49(38-48)53(59)56-45-26-20-42(21-27-45)19-18-41-16-14-40(15-17-41)13-12-39-10-6-5-7-11-39;31-26-18-19-28(32)27(20-26)29(33)30-25-16-14-24(15-17-25)13-12-23-10-8-22(9-11-23)7-6-21-4-2-1-3-5-21;1-2-12(15)18-9-3-8-17-11-6-4-10(5-7-11)13(14)16/h3-7,10-11,14-17,20-33,38H,1-2,8-9,34-37H2,(H,56,59);1-5,8-11,14-20,31-32H,(H,30,33);2,4-7H,1,3,8-9H2
InChIKeyIMUYLMKYZXHTDT-UHFFFAOYSA-N
MW1592.12 g/mol
LogP16.89
Rot. Bonds27

About 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

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 (PubChem CID 158745375) has the molecular formula C97H75ClN2O18 and a molecular weight of 1592.12 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158745375
Molecular FormulaC97H75ClN2O18
Molecular Weight1592.12 g/mol
Exact Mass1590.47
IUPAC Name3-(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
SMILESC=CC(=O)OCCCOc1ccc(C(=O)Cl)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)Nc3ccc(C#Cc4ccc(C#Cc5ccccc5)cc4)cc3)c2)cc1.O=C(Nc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O
InChIInChI=1S/C55H43NO11.C29H19NO3.C13H13ClO4/c1-3-51(57)64-36-8-34-62-46-28-22-43(23-29-46)54(60)66-48-32-33-50(67-55(61)44-24-30-47(31-25-44)63-35-9-37-65-52(58)4-2)49(38-48)53(59)56-45-26-20-42(21-27-45)19-18-41-16-14-40(15-17-41)13-12-39-10-6-5-7-11-39;31-26-18-19-28(32)27(20-26)29(33)30-25-16-14-24(15-17-25)13-12-23-10-8-22(9-11-23)7-6-21-4-2-1-3-5-21;1-2-12(15)18-9-3-8-17-11-6-4-10(5-7-11)13(14)16/h3-7,10-11,14-17,20-33,38H,1-2,8-9,34-37H2,(H,56,59);1-5,8-11,14-20,31-32H,(H,30,33);2,4-7H,1,3,8-9H2
InChIKeyIMUYLMKYZXHTDT-UHFFFAOYSA-N
XLogP16.89
TPSA274.92 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001592.12
LogP ≤ 516.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[4-(2-phenylethynyl)phenyl]methyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 175183383
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[3-[4-[[2,5-bis[[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy]benzoyl]amino]butylcarbamoyl]-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 87163834
6-prop-2-enoyloxyhexyl 2-hydroxy-5-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 20730921
8-[4-(4-cyanophenyl)phenoxy]octyl 2,5-bis[[4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]ethynyl]benzoyl]oxy]benzoate
CID 168916957
6-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyhexyl 2,5-bis[[4-(11-prop-2-enoyloxyundecoxy)benzoyl]oxy]benzoate
CID 23355751
methyl 5-(4-ethylbenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 154605424
2-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenoxy]ethyl 2,5-bis[[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxy]benzoate
CID 54207416
methyl 5-(4-dodecoxybenzoyl)oxy-2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 167242789
[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxy]benzoate
CID 23355783
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methyl 2,5-bis[[4-(12-prop-2-enoyloxydodecoxy)benzoyl]oxy]benzoate
CID 23355754
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(prop-2-enoylamino)benzoate
CID 118216332

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCCOc1ccc(C(=O)Cl)cc1.C=CC(=O)OCCCOc1ccc(C(=O)Oc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)c(C(=O)Nc3ccc(C#Cc4ccc(C#Cc5ccccc5)cc4)cc3)c2)cc1.O=C(Nc1ccc(C#Cc2ccc(C#Cc3ccccc3)cc2)cc1)c1cc(O)ccc1O.
What is the InChIKey of 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?
The InChIKey is IMUYLMKYZXHTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H43NO11.C29H19NO3.C13H13ClO4/c1-3-51(57)64-36-8-34-62-46-28-22-43(23-29-46)54(60)66-48-32-33-50(67-55(61)44-24-30-47(31-25-44)63-35-9-37-65-52(58)4-2)49(38-48)53(59)56-45-26-20-42(21-27-45)19-18-41-16-14-40(15-17-41)13-12-39-10-6-5-7-11-39;31-26-18-19-28(32)27(20-26)29(33)30-25-16-14-24(15-17-25)13-12-23-10-8-22(9-11-23)7-6-21-4-2-1-3-5-21;1-2-12(15)18-9-3-8-17-11-6-4-10(5-7-11)13(14)16/h3-7,10-11,14-17,20-33,38H,1-2,8-9,34-37H2,(H,56,59);1-5,8-11,14-20,31-32H,(H,30,33);2,4-7H,1,3,8-9H2.
What are the key properties of 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?
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 has a molecular weight of 1592.12 g/mol, XLogP of 16.89, 27 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158745375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).