3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate

C21H22O3 — CID 142602377

IUPAC3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=COc1ccc(-c2ccc(CCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C21H22O3/c1-4-23-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-5-15-24-21(22)16(2)3/h4,7-14H,1-2,5-6,15H2,3H3
InChIKeyYMGWYVISNBVDJY-UHFFFAOYSA-N
MW322.40 g/mol
LogP4.93
Rot. Bonds8

About 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate

3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 142602377) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
PubChem CID142602377
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
SMILESC=COc1ccc(-c2ccc(CCCOC(=O)C(=C)C)cc2)cc1
InChIInChI=1S/C21H22O3/c1-4-23-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-5-15-24-21(22)16(2)3/h4,7-14H,1-2,5-6,15H2,3H3
InChIKeyYMGWYVISNBVDJY-UHFFFAOYSA-N
XLogP4.93
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-[3-amino-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]propyl 2-methylprop-2-enoate
CID 163691832
CID 175978198
CID 175978198
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
2-O-[2-[(2-methoxy-2-oxoacetyl)oxymethyl]-2-(2-methylprop-2-enoyloxymethyl)-3-[4-[4-[3-(2-methylprop-2-enoyloxy)propyl]phenyl]phenoxy]propyl] 1-O-methyl oxalate
CID 170291208
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
CID 152697543
4-[4-[3-fluoro-4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl]phenyl]butyl 2-methylprop-2-enoate
CID 122660298
[4-[2-(2-methylprop-2-enoyloxy)ethyl]phenyl] 4-(4-prop-2-enoyloxyphenyl)benzoate
CID 155219793
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
4-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]butyl 2-methylprop-2-enoate
CID 102431259
5-[4-[(E)-2-(4-butylphenyl)ethenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 102431261
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate (CID 142602377) is 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate is C=COc1ccc(-c2ccc(CCCOC(=O)C(=C)C)cc2)cc1.
What is the InChIKey of 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is YMGWYVISNBVDJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-4-23-20-13-11-19(12-14-20)18-9-7-17(8-10-18)6-5-15-24-21(22)16(2)3/h4,7-14H,1-2,5-6,15H2,3H3.
What are the key properties of 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate?
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 322.40 g/mol, XLogP of 4.93, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 142602377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).