[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C46H50O10 — CID 121311027

IUPAC[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(C)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H50O10/c1-4-43(47)53-32-12-8-6-10-30-51-39-22-18-37(19-23-39)45(49)55-41-26-14-35(15-27-41)34(3)36-16-28-42(29-17-36)56-46(50)38-20-24-40(25-21-38)52-31-11-7-9-13-33-54-44(48)5-2/h4-5,14-29,34H,1-2,6-13,30-33H2,3H3
InChIKeyNUJAJLJNHVKQMU-UHFFFAOYSA-N
MW762.90 g/mol
LogP9.61
Rot. Bonds24

About [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 121311027) has the molecular formula C46H50O10 and a molecular weight of 762.90 g/mol. Its IUPAC name is [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID121311027
Molecular FormulaC46H50O10
Molecular Weight762.90 g/mol
Exact Mass762.34
IUPAC Name[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILESC=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(C)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
InChIInChI=1S/C46H50O10/c1-4-43(47)53-32-12-8-6-10-30-51-39-22-18-37(19-23-39)45(49)55-41-26-14-35(15-27-41)34(3)36-16-28-42(29-17-36)56-46(50)38-20-24-40(25-21-38)52-31-11-7-9-13-33-54-44(48)5-2/h4-5,14-29,34H,1-2,6-13,30-33H2,3H3
InChIKeyNUJAJLJNHVKQMU-UHFFFAOYSA-N
XLogP9.61
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.90
LogP ≤ 59.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate with MolForge

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Related Compounds

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
2-[4-[4-(4-prop-2-enoyloxybenzoyl)oxyphenoxy]carbonylphenoxy]ethyl 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 59181148
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-[4-[4-(2-prop-2-enoyloxyethoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 118547325
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(2-ethenoxyethoxy)benzoate
CID 15390036
[4-[4-(4-formyloxybenzoyl)oxyphenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 58898426
[4-[4-(7-oxonon-8-enoxy)phenoxy]carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 118528788
[4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxycyclohexa-1,3-dien-1-yl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 137454130
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 121311027) is [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is C=CC(=O)OCCCCCCOc1ccc(C(=O)Oc2ccc(C(C)c3ccc(OC(=O)c4ccc(OCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.
What is the InChIKey of [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is NUJAJLJNHVKQMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50O10/c1-4-43(47)53-32-12-8-6-10-30-51-39-22-18-37(19-23-39)45(49)55-41-26-14-35(15-27-41)34(3)36-16-28-42(29-17-36)56-46(50)38-20-24-40(25-21-38)52-31-11-7-9-13-33-54-44(48)5-2/h4-5,14-29,34H,1-2,6-13,30-33H2,3H3.
What are the key properties of [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 762.90 g/mol, XLogP of 9.61, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 121311027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).