[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate

C18H17IO2 — CID 146271671

IUPAC[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(I)c(CC)c2)cc1
InChIInChI=1S/C18H17IO2/c1-4-13-11-15(7-10-17(13)19)14-5-8-16(9-6-14)21-18(20)12(2)3/h5-11H,2,4H2,1,3H3
InChIKeyDPRWCUCUELLCLK-UHFFFAOYSA-N
MW392.24 g/mol
LogP5.00
Rot. Bonds4

About [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate

[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate (PubChem CID 146271671) has the molecular formula C18H17IO2 and a molecular weight of 392.24 g/mol. Its IUPAC name is [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
PubChem CID146271671
Molecular FormulaC18H17IO2
Molecular Weight392.24 g/mol
Exact Mass392.03
IUPAC Name[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(I)c(CC)c2)cc1
InChIInChI=1S/C18H17IO2/c1-4-13-11-15(7-10-17(13)19)14-5-8-16(9-6-14)21-18(20)12(2)3/h5-11H,2,4H2,1,3H3
InChIKeyDPRWCUCUELLCLK-UHFFFAOYSA-N
XLogP5.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.24
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', '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-[3-ethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2,2-dimethylpropanoate
CID 174141964
[4-[4-(2-methylprop-2-enoyloxy)-3-octadecylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596484
[4-[3,5-bis(methoxymethyl)-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 147030807
(4-ethoxyphenyl) 2-methylprop-2-enoate
CID 54374861
[4-[[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]methyl]phenyl] 2-methylprop-2-enoate
CID 155241279
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-[4-(2-methylprop-2-enoyloxy)phenyl]-5-[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylpropanoate
CID 144772065
[4-[3-chloro-5-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 67472309
[4-(3-fluoro-4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 121372601
[2,5-bis[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907377
[4-[4-(2-methylprop-2-enoyloxy)-2-propylphenyl]phenyl] 2-methylprop-2-enoate
CID 154596457
[4-(4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 89212422

Frequently Asked Questions

What is the IUPAC name of [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate (CID 146271671) is [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(I)c(CC)c2)cc1.
What is the InChIKey of [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate?
The InChIKey is DPRWCUCUELLCLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17IO2/c1-4-13-11-15(7-10-17(13)19)14-5-8-16(9-6-14)21-18(20)12(2)3/h5-11H,2,4H2,1,3H3.
What are the key properties of [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate?
[4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate has a molecular weight of 392.24 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-ethyl-4-iodophenyl)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 146271671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).