[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate

C38H54O4 — CID 154596484

IUPAC[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCCCCCCCCCCCCCCCC)c2)cc1
InChIInChI=1S/C38H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29-33(25-28-36(34)42-38(40)31(4)5)32-23-26-35(27-24-32)41-37(39)30(2)3/h23-29H,2,4,6-22H2,1,3,5H3
InChIKeyKWZHXAVLKWXCAJ-UHFFFAOYSA-N
MW574.85 g/mol
LogP11.12
Rot. Bonds22

About [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 154596484) has the molecular formula C38H54O4 and a molecular weight of 574.85 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
PubChem CID154596484
Molecular FormulaC38H54O4
Molecular Weight574.85 g/mol
Exact Mass574.40
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCCCCCCCCCCCCCCCC)c2)cc1
InChIInChI=1S/C38H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29-33(25-28-36(34)42-38(40)31(4)5)32-23-26-35(27-24-32)41-37(39)30(2)3/h23-29H,2,4,6-22H2,1,3,5H3
InChIKeyKWZHXAVLKWXCAJ-UHFFFAOYSA-N
XLogP11.12
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.85
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

[4-[4-(4-octylphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 159911565
[2-butyl-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 154596476
[4-(4-hydroxy-3-nonylphenoxy)-2-nonylphenyl] 2-methylprop-2-enoate
CID 57273241
(2-octadecylphenyl) 2-methylprop-2-enoate
CID 141143341
[4-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
(4-acetyloxy-3-heptylphenyl) acetate
CID 15642754
[2-(2-methylprop-2-enoyloxymethyl)-4-[4-(4-octylphenyl)phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 155200133
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
CID 146271671
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
CID 146668748
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[4-[(E)-2-[2-heptyl-4-[4-[2-(hydroxymethyl)prop-2-enoyloxy]phenyl]phenyl]ethenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 134244664
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate (CID 154596484) is [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)c(CCCCCCCCCCCCCCCCCC)c2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is KWZHXAVLKWXCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O4/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-34-29-33(25-28-36(34)42-38(40)31(4)5)32-23-26-35(27-24-32)41-37(39)30(2)3/h23-29H,2,4,6-22H2,1,3,5H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 574.85 g/mol, XLogP of 11.12, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 154596484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).