(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate

C22H24O4 — CID 171768260

IUPAC(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24O4/c1-17(2)22(24)25-16-8-4-7-11-21(23)26-20-14-12-19(13-15-20)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3
InChIKeyCQWAVKGSJIEGPR-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.94
Rot. Bonds9

About (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate

(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate (PubChem CID 171768260) has the molecular formula C22H24O4 and a molecular weight of 352.43 g/mol. Its IUPAC name is (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate.

Molecular Properties

Compound Name(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
PubChem CID171768260
Molecular FormulaC22H24O4
Molecular Weight352.43 g/mol
Exact Mass352.17
IUPAC Name(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
SMILESC=C(C)C(=O)OCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C22H24O4/c1-17(2)22(24)25-16-8-4-7-11-21(23)26-20-14-12-19(13-15-20)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3
InChIKeyCQWAVKGSJIEGPR-UHFFFAOYSA-N
XLogP4.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.94
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-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenoxy]phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 59739191
[4-(N-phenylanilino)phenyl] 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58800664
1-O-heptyl 10-O-(4-phenylphenyl) decanedioate
CID 91725709
1-O-octyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725674
1-O-hexyl 6-O-(4-phenylphenyl) hexanedioate
CID 91725672
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
CID 162035072
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
10-O-(4-phenylphenyl) 1-O-propyl decanedioate
CID 91725705
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
8-(4-methylphenoxy)octyl 6-(2-methylprop-2-enoyloxy)hexanoate
CID 58019571
[4-[6-(2-methylprop-2-enoyloxy)hexanoyloxy]phenyl] 4-butoxybenzoate
CID 101260763
5-O-[4-(4-isocyanophenyl)phenyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] pentanedioate
CID 171768459

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate?
The IUPAC name of (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate (CID 171768260) is (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate.
What is the SMILES notation for (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate?
The canonical SMILES for (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate is C=C(C)C(=O)OCCCCCC(=O)Oc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate?
The InChIKey is CQWAVKGSJIEGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O4/c1-17(2)22(24)25-16-8-4-7-11-21(23)26-20-14-12-19(13-15-20)18-9-5-3-6-10-18/h3,5-6,9-10,12-15H,1,4,7-8,11,16H2,2H3.
What are the key properties of (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate?
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate has a molecular weight of 352.43 g/mol, XLogP of 4.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate is sourced from PubChem (CID 171768260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).