3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate

C30H30O5 — CID 170186197

IUPAC3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2cccc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1C
InChIInChI=1S/C30H30O5/c1-20(2)29(31)34-17-7-16-33-28-15-12-26(18-22(28)5)25-9-6-8-24(19-25)23-10-13-27(14-11-23)35-30(32)21(3)4/h6,8-15,18-19H,1,3,7,16-17H2,2,4-5H3
InChIKeyAYOVTTGQGKNLFH-UHFFFAOYSA-N
MW470.57 g/mol
LogP6.70
Rot. Bonds10

About 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate

3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate (PubChem CID 170186197) has the molecular formula C30H30O5 and a molecular weight of 470.57 g/mol. Its IUPAC name is 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
PubChem CID170186197
Molecular FormulaC30H30O5
Molecular Weight470.57 g/mol
Exact Mass470.21
IUPAC Name3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCOc1ccc(-c2cccc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1C
InChIInChI=1S/C30H30O5/c1-20(2)29(31)34-17-7-16-33-28-15-12-26(18-22(28)5)25-9-6-8-24(19-25)23-10-13-27(14-11-23)35-30(32)21(3)4/h6,8-15,18-19H,1,3,7,16-17H2,2,4-5H3
InChIKeyAYOVTTGQGKNLFH-UHFFFAOYSA-N
XLogP6.70
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-[4-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]-2-methylphenoxy]ethyl 2-methylprop-2-enoate
CID 163857944
3-[2-ethyl-4-[3-[3-ethyl-4-[3-(2-methylprop-2-enoyloxy)propoxy]phenyl]-5-(2-methylprop-2-enoyloxy)phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 118369282
2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 126565398
2-[3-[2-(1-hydroxy-2-methylprop-2-enoxy)ethoxy]-5-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 155446398
2-[4-[2-fluoro-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027175
[4-[3-[4-[2-(2-oxopropanoyloxy)acetyl]oxyphenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 169033995
[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
5-[4-[4-[5-(2-methylprop-2-enoyloxy)pentoxy]phenyl]phenoxy]pentyl 2-methylprop-2-enoate
CID 118286214
[4-[3-[3,5-bis(2-prop-2-enoyloxyethoxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 118907751
2-[5-(2-hydroxyethoxy)-2-(2-methyl-4-phenylphenyl)phenoxy]ethyl 2-methylprop-2-enoate
CID 134200743
2-[2-[3-[3-amino-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-oxoethoxy]ethyl 2-methylprop-2-enoate
CID 163793729
3-[4-(4-methoxy-3-methylphenoxy)phenoxy]propyl 2-methylprop-2-enoate
CID 154932481

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate (CID 170186197) is 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCOc1ccc(-c2cccc(-c3ccc(OC(=O)C(=C)C)cc3)c2)cc1C.
What is the InChIKey of 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate?
The InChIKey is AYOVTTGQGKNLFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O5/c1-20(2)29(31)34-17-7-16-33-28-15-12-26(18-22(28)5)25-9-6-8-24(19-25)23-10-13-27(14-11-23)35-30(32)21(3)4/h6,8-15,18-19H,1,3,7,16-17H2,2,4-5H3.
What are the key properties of 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate?
3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate has a molecular weight of 470.57 g/mol, XLogP of 6.70, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 170186197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).