ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate

C26H30BrNO3 — CID 170557430

IUPACethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccc(Br)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H30BrNO3/c1-8-31-24(30)19(15-28)22(16-9-11-18(27)12-10-16)17-13-20(25(2,3)4)23(29)21(14-17)26(5,6)7/h9-14,29H,8H2,1-7H3
InChIKeyCWUPYKITGKWERI-UHFFFAOYSA-N
MW484.43 g/mol
LogP6.64
Rot. Bonds4

About ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate

ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate (PubChem CID 170557430) has the molecular formula C26H30BrNO3 and a molecular weight of 484.43 g/mol. Its IUPAC name is ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
PubChem CID170557430
Molecular FormulaC26H30BrNO3
Molecular Weight484.43 g/mol
Exact Mass483.14
IUPAC Nameethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(c1ccc(Br)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C26H30BrNO3/c1-8-31-24(30)19(15-28)22(16-9-11-18(27)12-10-16)17-13-20(25(2,3)4)23(29)21(14-17)26(5,6)7/h9-14,29H,8H2,1-7H3
InChIKeyCWUPYKITGKWERI-UHFFFAOYSA-N
XLogP6.64
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.43
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The IUPAC name of ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate (CID 170557430) is ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate.
What is the SMILES notation for ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The canonical SMILES for ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate is CCOC(=O)C(C#N)=C(c1ccc(Br)cc1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
The InChIKey is CWUPYKITGKWERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30BrNO3/c1-8-31-24(30)19(15-28)22(16-9-11-18(27)12-10-16)17-13-20(25(2,3)4)23(29)21(14-17)26(5,6)7/h9-14,29H,8H2,1-7H3.
What are the key properties of ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate?
ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate has a molecular weight of 484.43 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-bromophenyl)-2-cyano-3-(3,5-ditert-butyl-4-hydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 170557430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).