ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate

C31H36O2 — CID 22557635

IUPACethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C31H36O2/c1-8-33-29(32)18-9-22-19-25(23-10-14-27(15-11-23)30(2,3)4)21-26(20-22)24-12-16-28(17-13-24)31(5,6)7/h9-21H,8H2,1-7H3/b18-9+
InChIKeyFSHAABGHHWFAQS-GIJQJNRQSA-N
MW440.63 g/mol
LogP8.19
Rot. Bonds5

About ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate

ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate (PubChem CID 22557635) has the molecular formula C31H36O2 and a molecular weight of 440.63 g/mol. Its IUPAC name is ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
PubChem CID22557635
Molecular FormulaC31H36O2
Molecular Weight440.63 g/mol
Exact Mass440.27
IUPAC Nameethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C31H36O2/c1-8-33-29(32)18-9-22-19-25(23-10-14-27(15-11-23)30(2,3)4)21-26(20-22)24-12-16-28(17-13-24)31(5,6)7/h9-21H,8H2,1-7H3/b18-9+
InChIKeyFSHAABGHHWFAQS-GIJQJNRQSA-N
XLogP8.19
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.63
LogP ≤ 58.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3,5-diphenylphenyl)prop-2-enoate
CID 22557638
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[4-(4-bromophenyl)phenyl]prop-2-enoate
CID 10544468
ethyl 3-[3-[4-(aminomethyl)phenyl]phenyl]prop-2-enoate
CID 174410498
ethyl (E)-3-[4-(3-phosphanylpentan-3-yl)phenyl]prop-2-enoate
CID 70484881
bis((4-tert-butylphenyl) (E)-3-[4-(4-tert-butylphenyl)phenyl]prop-2-enoate);bis([4-(4-tert-butylphenyl)phenyl] (E)-3-(4-tert-butylphenyl)prop-2-enoate);ethane
CID 162204319
ethyl (E)-4-(4-tert-butylphenyl)but-2-enoate
CID 72737572
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115
ethyl 3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoate
CID 86072917
ethyl (E)-4-(4-tert-butylanilino)but-2-enoate
CID 80546458
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl 3-[3-tert-butyl-5-(2,3-dimethylbutan-2-yl)-4-hydroxyphenyl]prop-2-enoate
CID 88843385

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate (CID 22557635) is ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(-c2ccc(C(C)(C)C)cc2)cc(-c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate?
The InChIKey is FSHAABGHHWFAQS-GIJQJNRQSA-N. The full InChI is InChI=1S/C31H36O2/c1-8-33-29(32)18-9-22-19-25(23-10-14-27(15-11-23)30(2,3)4)21-26(20-22)24-12-16-28(17-13-24)31(5,6)7/h9-21H,8H2,1-7H3/b18-9+.
What are the key properties of ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate?
ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate has a molecular weight of 440.63 g/mol, XLogP of 8.19, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[3,5-bis(4-tert-butylphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 22557635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).