2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate

C39H40O6 — CID 18755717

IUPAC2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C39H40O6/c1-27(2)37(40)44-23-21-42-35-19-17-31(25-33(35)29-13-9-7-10-14-29)39(5,6)32-18-20-36(43-22-24-45-38(41)28(3)4)34(26-32)30-15-11-8-12-16-30/h7-20,25-26H,1,3,21-24H2,2,4-6H3
InChIKeyFYFQKNPODNPNTJ-UHFFFAOYSA-N
MW604.74 g/mol
LogP8.34
Rot. Bonds14

About 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate

2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate (PubChem CID 18755717) has the molecular formula C39H40O6 and a molecular weight of 604.74 g/mol. Its IUPAC name is 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
PubChem CID18755717
Molecular FormulaC39H40O6
Molecular Weight604.74 g/mol
Exact Mass604.28
IUPAC Name2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C39H40O6/c1-27(2)37(40)44-23-21-42-35-19-17-31(25-33(35)29-13-9-7-10-14-29)39(5,6)32-18-20-36(43-22-24-45-38(41)28(3)4)34(26-32)30-15-11-8-12-16-30/h7-20,25-26H,1,3,21-24H2,2,4-6H3
InChIKeyFYFQKNPODNPNTJ-UHFFFAOYSA-N
XLogP8.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.74
LogP ≤ 58.34
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'}

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Related Compounds

2-(2-methylprop-2-enoyloxy)ethyl 3-[2-(2-methylprop-2-enoyloxy)ethoxy]-4-phenylbenzoate
CID 139527339
[2-hydroxy-3-[4-[1-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenoxy]propyl] 2-methylprop-2-enoate
CID 145447024
2-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 138664730
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
CID 135225860
4-[4-(2-phenylphenoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139671734
[2-hydroxy-3-[4-[2-[4-(2-hydroxy-3-prop-2-enoyloxypropoxy)-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]propyl] prop-2-enoate
CID 139769576
3-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]phenoxy]propyl 2-methylprop-2-enoate
CID 23544685
2-[2-[2-[2-[4-[2-[4-[2-[2-[2-[2-(2-methylprop-2-enoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 101011934
2-[4-[2-[3,5-dimethyl-4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]propan-2-yl]-2,6-dimethylphenoxy]ethyl 2-methylprop-2-enoate
CID 19799411
2-[4-[2-[4-(3-methylbutoxy)phenyl]propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 130411797
1-methyl-4-[2-(4-pentoxy-3-phenylphenyl)propan-2-yl]-2-phenylbenzene
CID 121399626
2-[4-[2-(4-phosphonooxyphenyl)propan-2-yl]phenoxy]ethyl 2-methylprop-2-enoate
CID 54281039

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate?
The IUPAC name of 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate (CID 18755717) is 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate?
The canonical SMILES for 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCOc1ccc(C(C)(C)c2ccc(OCCOC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate?
The InChIKey is FYFQKNPODNPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40O6/c1-27(2)37(40)44-23-21-42-35-19-17-31(25-33(35)29-13-9-7-10-14-29)39(5,6)32-18-20-36(43-22-24-45-38(41)28(3)4)34(26-32)30-15-11-8-12-16-30/h7-20,25-26H,1,3,21-24H2,2,4-6H3.
What are the key properties of 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate?
2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate has a molecular weight of 604.74 g/mol, XLogP of 8.34, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 18755717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).