benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate

C29H32O5 — CID 162035072

IUPACbenzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H26O3.C7H6O2/c1-18(2)22(23)25-17-9-4-3-8-16-24-21-14-12-20(13-15-21)19-10-6-5-7-11-19;8-7(9)6-4-2-1-3-5-6/h5-7,10-15H,1,3-4,8-9,16-17H2,2H3;1-5H,(H,8,9)
InChIKeyYWNQSGLXWVZWTD-UHFFFAOYSA-N
MW460.57 g/mol
LogP6.80
Rot. Bonds11

About benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate

benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate (PubChem CID 162035072) has the molecular formula C29H32O5 and a molecular weight of 460.57 g/mol. Its IUPAC name is benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate.

Molecular Properties

Compound Namebenzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
PubChem CID162035072
Molecular FormulaC29H32O5
Molecular Weight460.57 g/mol
Exact Mass460.22
IUPAC Namebenzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCCCCOc1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1
InChIInChI=1S/C22H26O3.C7H6O2/c1-18(2)22(23)25-17-9-4-3-8-16-24-21-14-12-20(13-15-21)19-10-6-5-7-11-19;8-7(9)6-4-2-1-3-5-6/h5-7,10-15H,1,3-4,8-9,16-17H2,2H3;1-5H,(H,8,9)
InChIKeyYWNQSGLXWVZWTD-UHFFFAOYSA-N
XLogP6.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 56.80
H-Bond Donors ≤ 51
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'}

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Related Compounds

ethane;4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoic acid
CID 145290925
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
6-[4-[4-[9-[(E)-3-phenylprop-2-enoyl]oxynonoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433036
12-(4-phenylphenoxy)dodecyl 3,5-bis(2-methylprop-2-enoyloxy)benzoate
CID 118346392
6-[4-[4-[8-[(E)-3-phenylprop-2-enoyl]oxyoctoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101433035
(4-phenylphenyl) 6-(2-methylprop-2-enoyloxy)hexanoate
CID 171768260
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
5-[4-[(E)-2-[4-(2-phenyl-4-pyridinyl)phenyl]ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 150003736
4-aminobenzonitrile;4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoic acid
CID 70363951
6-[4-[5-[5-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]phenyl]thiophen-2-yl]thiophen-2-yl]phenoxy]hexyl 2-methylprop-2-enoate
CID 59207320
6-[4-[4-[6-[4-[(E)-2-pyridin-2-ylethenyl]phenoxy]hexoxy]phenyl]phenoxy]hexyl 2-methylprop-2-enoate
CID 101112542
benzoic acid;2-hydroxyethyl 2-methylprop-2-enoate
CID 160874005

Frequently Asked Questions

What is the IUPAC name of benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate?
The IUPAC name of benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate (CID 162035072) is benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate.
What is the SMILES notation for benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate?
The canonical SMILES for benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCCCCOc1ccc(-c2ccccc2)cc1.O=C(O)c1ccccc1.
What is the InChIKey of benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate?
The InChIKey is YWNQSGLXWVZWTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C7H6O2/c1-18(2)22(23)25-17-9-4-3-8-16-24-21-14-12-20(13-15-21)19-10-6-5-7-11-19;8-7(9)6-4-2-1-3-5-6/h5-7,10-15H,1,3-4,8-9,16-17H2,2H3;1-5H,(H,8,9).
What are the key properties of benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate?
benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate has a molecular weight of 460.57 g/mol, XLogP of 6.80, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzoic acid;6-(4-phenylphenoxy)hexyl 2-methylprop-2-enoate is sourced from PubChem (CID 162035072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).