[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate

C32H34O6 — CID 146669097

IUPAC[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C32H34O6/c1-6-7-8-19-36-26-13-9-25(10-14-26)30-20-28(38-32(34)23(4)21-35-5)17-18-29(30)24-11-15-27(16-12-24)37-31(33)22(2)3/h9-18,20H,2,4,6-8,19,21H2,1,3,5H3
InChIKeyOAKSTXPWWBXPAL-UHFFFAOYSA-N
MW514.62 g/mol
LogP7.18
Rot. Bonds13

About [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate

[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate (PubChem CID 146669097) has the molecular formula C32H34O6 and a molecular weight of 514.62 g/mol. Its IUPAC name is [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate.

Molecular Properties

Compound Name[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate
PubChem CID146669097
Molecular FormulaC32H34O6
Molecular Weight514.62 g/mol
Exact Mass514.24
IUPAC Name[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2-c2ccc(OCCCCC)cc2)cc1
InChIInChI=1S/C32H34O6/c1-6-7-8-19-36-26-13-9-25(10-14-26)30-20-28(38-32(34)23(4)21-35-5)17-18-29(30)24-11-15-27(16-12-24)37-31(33)22(2)3/h9-18,20H,2,4,6-8,19,21H2,1,3,5H3
InChIKeyOAKSTXPWWBXPAL-UHFFFAOYSA-N
XLogP7.18
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.62
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[4-(2-methylprop-2-enoyloxy)-2-(4-pentylcyclohexyl)phenyl]phenyl]phenoxy]butyl 2-(methoxymethyl)prop-2-enoate
CID 146668143
[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146704143
[4-[4-[4-(2-methylprop-2-enoyloxy)-2-[5-(4-propylcyclohexyl)pyrimidin-2-yl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146668965
[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]-2-(4-pentylphenyl)phenyl]phenyl]cyclohexyl] 2-(methoxymethyl)prop-2-enoate
CID 146668883
2-[4-[4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 149008109
(4-pentylphenyl) 5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]-2-(2-methylprop-2-enoyloxy)benzoate
CID 146668748
2-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenoxy]ethyl 2-(methoxymethyl)prop-2-enoate
CID 155139350
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]-5-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 146669142
[4-[3-fluoro-4-[3-fluoro-4-[4-[2-(methoxymethyl)prop-2-enoyloxy]phenyl]phenyl]phenyl]phenyl] 2-(methoxymethyl)prop-2-enoate
CID 148814539
4-[2-(4-nonoxyphenyl)-4-octoxyphenyl]benzoic acid
CID 67789630
[4-[4-[4-[2-[2-(methoxymethyl)prop-2-enoyloxy]ethoxy]-2-(4-pentylcyclohexyl)phenyl]phenyl]phenyl] 2-(hydroxymethyl)prop-2-enoate
CID 146668165

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate?
The IUPAC name of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate (CID 146669097) is [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate.
What is the SMILES notation for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate?
The canonical SMILES for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)COC)cc2-c2ccc(OCCCCC)cc2)cc1.
What is the InChIKey of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate?
The InChIKey is OAKSTXPWWBXPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34O6/c1-6-7-8-19-36-26-13-9-25(10-14-26)30-20-28(38-32(34)23(4)21-35-5)17-18-29(30)24-11-15-27(16-12-24)37-31(33)22(2)3/h9-18,20H,2,4,6-8,19,21H2,1,3,5H3.
What are the key properties of [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate?
[4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate has a molecular weight of 514.62 g/mol, XLogP of 7.18, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(2-methylprop-2-enoyloxy)phenyl]-3-(4-pentoxyphenyl)phenyl] 2-(methoxymethyl)prop-2-enoate is sourced from PubChem (CID 146669097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).