tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate

C33H34O6 — CID 86623314

IUPACtert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
SMILESCCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H34O6/c1-7-30(25-11-8-24(9-12-25)10-21-31(36)39-33(4,5)6)32(26-13-17-28(18-14-26)37-22(2)34)27-15-19-29(20-16-27)38-23(3)35/h8-21H,7H2,1-6H3/b21-10+
InChIKeyBRVLCEBJJWGODM-UFFVCSGVSA-N
MW526.63 g/mol
LogP7.26
Rot. Bonds8

About tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate

tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate (PubChem CID 86623314) has the molecular formula C33H34O6 and a molecular weight of 526.63 g/mol. Its IUPAC name is tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
PubChem CID86623314
Molecular FormulaC33H34O6
Molecular Weight526.63 g/mol
Exact Mass526.24
IUPAC Nametert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate
SMILESCCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C33H34O6/c1-7-30(25-11-8-24(9-12-25)10-21-31(36)39-33(4,5)6)32(26-13-17-28(18-14-26)37-22(2)34)27-15-19-29(20-16-27)38-23(3)35/h8-21H,7H2,1-6H3/b21-10+
InChIKeyBRVLCEBJJWGODM-UFFVCSGVSA-N
XLogP7.26
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.63
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
(E)-3-[4-[(Z)-1-(4-benzoyloxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 11454316
tert-butyl (E)-3-(4-prop-2-enoyloxyphenyl)prop-2-enoate
CID 89400379
butane;tert-butyl 3-[4-[4-(hydroxymethoxy)benzoyl]phenyl]prop-2-enoate
CID 170308257
(E)-3-[4-[(Z)-1-[4-(2-chloroacetyl)oxyphenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 58877667
tert-butyl 3-[4-[4-(3-hydroxypropoxy)benzoyl]phenyl]prop-2-enoate
CID 154396740
tert-butyl 3-[4-[4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 90768486
[4-[(Z)-1,2-bis(3-acetyloxyphenyl)but-1-enyl]phenyl] acetate
CID 12787823
2-[[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]methylidene]butanoic acid
CID 67083856
(E)-3-[4-[(E)-1,2-diphenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 22144591
(4-aminophenyl) (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 146213732
2-piperidin-1-ium-4-ylpropan-2-yl (E)-3-(4-acetyloxyphenyl)prop-2-enoate
CID 167315167

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate (CID 86623314) is tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate is CCC(=C(c1ccc(OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccc(/C=C/C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate?
The InChIKey is BRVLCEBJJWGODM-UFFVCSGVSA-N. The full InChI is InChI=1S/C33H34O6/c1-7-30(25-11-8-24(9-12-25)10-21-31(36)39-33(4,5)6)32(26-13-17-28(18-14-26)37-22(2)34)27-15-19-29(20-16-27)38-23(3)35/h8-21H,7H2,1-6H3/b21-10+.
What are the key properties of tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate?
tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate has a molecular weight of 526.63 g/mol, XLogP of 7.26, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[4-[1,1-bis(4-acetyloxyphenyl)but-1-en-2-yl]phenyl]prop-2-enoate is sourced from PubChem (CID 86623314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).