[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate

C46H38O4 — CID 135225860

IUPAC[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C46H38O4/c1-31(2)44(47)49-42-27-25-38(29-40(42)35-17-11-7-12-18-35)46(5,37-23-21-34(22-24-37)33-15-9-6-10-16-33)39-26-28-43(50-45(48)32(3)4)41(30-39)36-19-13-8-14-20-36/h6-30H,1,3H2,2,4-5H3
InChIKeyKFXGFTDRMJUSEW-UHFFFAOYSA-N
MW654.81 g/mol
LogP11.00
Rot. Bonds10

About [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate

[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate (PubChem CID 135225860) has the molecular formula C46H38O4 and a molecular weight of 654.81 g/mol. Its IUPAC name is [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
PubChem CID135225860
Molecular FormulaC46H38O4
Molecular Weight654.81 g/mol
Exact Mass654.28
IUPAC Name[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1
InChIInChI=1S/C46H38O4/c1-31(2)44(47)49-42-27-25-38(29-40(42)35-17-11-7-12-18-35)46(5,37-23-21-34(22-24-37)33-15-9-6-10-16-33)39-26-28-43(50-45(48)32(3)4)41(30-39)36-19-13-8-14-20-36/h6-30H,1,3H2,2,4-5H3
InChIKeyKFXGFTDRMJUSEW-UHFFFAOYSA-N
XLogP11.00
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.81
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

[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-[[4-[1-[4-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]-3-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenyl]-1-(4-phenylphenyl)ethyl]-2-[2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]phenyl]phenoxy]carbonylamino]ethyl 2-methylprop-2-enoate
CID 145446938
2-[4-[2-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]-3-phenylphenyl]propan-2-yl]-2-phenylphenoxy]ethyl 2-methylprop-2-enoate
CID 18755717
(2,4-diphenylphenyl) acetate
CID 57057849
[2-[4-(hydroxymethyl)phenyl]-5-phenylphenyl] 2-methylprop-2-enoate
CID 134198380
4-[1-(4-amino-3-phenylphenyl)-1-(4-phenylphenyl)ethyl]-2-phenylaniline
CID 146637405
(2,4-diphenylphenyl) hydrogen carbonate
CID 121292233
[4-[1-[2,3-diethoxy-4-(2-methylprop-2-enoyloxy)phenyl]-1-phenylethyl]-2,3-diethoxyphenyl] 2-methylprop-2-enoate
CID 158869616
(3-phenyl-2-sulfanylphenyl) 2-methylprop-2-enoate
CID 139613270
benzamide;(4-tert-butyl-2-phenylphenyl) benzoate
CID 146420990
1-(1,1-diphenylethyl)-4-phenylbenzene
CID 143113230
[4-[2-(4-methoxy-3-phenylphenyl)propan-2-yl]-2-phenylphenyl] 4-acetylbenzoate
CID 54218261

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate (CID 135225860) is [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C(C)(c2ccc(-c3ccccc3)cc2)c2ccc(OC(=O)C(=C)C)c(-c3ccccc3)c2)cc1-c1ccccc1.
What is the InChIKey of [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate?
The InChIKey is KFXGFTDRMJUSEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38O4/c1-31(2)44(47)49-42-27-25-38(29-40(42)35-17-11-7-12-18-35)46(5,37-23-21-34(22-24-37)33-15-9-6-10-16-33)39-26-28-43(50-45(48)32(3)4)41(30-39)36-19-13-8-14-20-36/h6-30H,1,3H2,2,4-5H3.
What are the key properties of [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate?
[4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate has a molecular weight of 654.81 g/mol, XLogP of 11.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-(2-methylprop-2-enoyloxy)-3-phenylphenyl]-1-(4-phenylphenyl)ethyl]-2-phenylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 135225860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).