[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate

C32H36O5 — CID 23519534

IUPAC[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H36O5/c1-4-6-7-8-9-24(3)22-25-10-12-26(13-11-25)27-14-16-28(17-15-27)32(34)37-30-20-18-29(19-21-30)35-23-36-31(33)5-2/h5,10-21,24H,2,4,6-9,22-23H2,1,3H3
InChIKeyUHNUFHDKAIIQTF-UHFFFAOYSA-N
MW500.64 g/mol
LogP7.79
Rot. Bonds14

About [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate

[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate (PubChem CID 23519534) has the molecular formula C32H36O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
PubChem CID23519534
Molecular FormulaC32H36O5
Molecular Weight500.64 g/mol
Exact Mass500.26
IUPAC Name[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate
SMILESC=CC(=O)OCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CCCCCC)cc3)cc2)cc1
InChIInChI=1S/C32H36O5/c1-4-6-7-8-9-24(3)22-25-10-12-26(13-11-25)27-14-16-28(17-15-27)32(34)37-30-20-18-29(19-21-30)35-23-36-31(33)5-2/h5,10-21,24H,2,4,6-9,22-23H2,1,3H3
InChIKeyUHNUFHDKAIIQTF-UHFFFAOYSA-N
XLogP7.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.64
LogP ≤ 57.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
[4-[4-(2-methylbutyl)phenyl]phenyl] 4-(prop-2-enoyloxymethyl)benzoate
CID 58309149
(4-heptoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 619719
[4-(4-ethoxyphenoxy)carbonylphenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 118151218
[4-[[4-(prop-2-enoyloxymethoxy)phenyl]methoxy]phenyl] 4-(prop-2-enoyloxymethoxy)benzoate
CID 134310380
methane;1-O-methyl 4-O-[4-(prop-2-enoyloxymethoxy)phenyl] benzene-1,4-dicarboxylate;methyl 4-[4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]phenyl]benzoate;pentyl 4-[3-[4-(prop-2-enoyloxymethoxy)phenyl]propanoyloxy]benzoate
CID 158342735
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
(4-oct-7-enoxyphenyl) 4-[4-(2-methylbutyl)phenyl]benzoate
CID 67948737
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488

Frequently Asked Questions

What is the IUPAC name of [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate?
The IUPAC name of [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate (CID 23519534) is [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate.
What is the SMILES notation for [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate?
The canonical SMILES for [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate is C=CC(=O)OCOc1ccc(OC(=O)c2ccc(-c3ccc(CC(C)CCCCCC)cc3)cc2)cc1.
What is the InChIKey of [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate?
The InChIKey is UHNUFHDKAIIQTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36O5/c1-4-6-7-8-9-24(3)22-25-10-12-26(13-11-25)27-14-16-28(17-15-27)32(34)37-30-20-18-29(19-21-30)35-23-36-31(33)5-2/h5,10-21,24H,2,4,6-9,22-23H2,1,3H3.
What are the key properties of [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate?
[4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate has a molecular weight of 500.64 g/mol, XLogP of 7.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(prop-2-enoyloxymethoxy)phenyl] 4-[4-(2-methyloctyl)phenyl]benzoate is sourced from PubChem (CID 23519534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).