tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate

C29H36O7 — CID 101469128

IUPACtert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2oc(/C=C/C(=O)OC(C)(C)C)c(/C=C/C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H36O7/c1-27(2,3)34-24(30)15-11-19-10-13-23-21(18-19)20(12-16-25(31)35-28(4,5)6)22(33-23)14-17-26(32)36-29(7,8)9/h10-18H,1-9H3/b15-11+,16-12+,17-14+
InChIKeyDOHLRDKSTNCNOX-UKYUFSSYSA-N
MW496.60 g/mol
LogP6.50
Rot. Bonds6

About tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate

tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate (PubChem CID 101469128) has the molecular formula C29H36O7 and a molecular weight of 496.60 g/mol. Its IUPAC name is tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate
PubChem CID101469128
Molecular FormulaC29H36O7
Molecular Weight496.60 g/mol
Exact Mass496.25
IUPAC Nametert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate
SMILESCC(C)(C)OC(=O)/C=C/c1ccc2oc(/C=C/C(=O)OC(C)(C)C)c(/C=C/C(=O)OC(C)(C)C)c2c1
InChIInChI=1S/C29H36O7/c1-27(2,3)34-24(30)15-11-19-10-13-23-21(18-19)20(12-16-25(31)35-28(4,5)6)22(33-23)14-17-26(32)36-29(7,8)9/h10-18H,1-9H3/b15-11+,16-12+,17-14+
InChIKeyDOHLRDKSTNCNOX-UKYUFSSYSA-N
XLogP6.50
TPSA92.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.60
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
tert-butyl (E)-3-(9H-carbazol-3-yl)prop-2-enoate
CID 11551058
tert-butyl (E)-3-(3-amino-4-chlorophenyl)prop-2-enoate
CID 89141548
tert-butyl (E)-3-(3-bromo-4-fluorophenyl)prop-2-enoate
CID 129491127
tert-butyl (E)-3-(3-amino-4-methoxyphenyl)prop-2-enoate
CID 42640186
tert-butyl (E)-3-[4-(hydroxymethyl)phenyl]prop-2-enoate
CID 101415549
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl 3-[4-(4-hydroxyphenyl)phenyl]prop-2-enoate
CID 151965214
tert-butyl 3-(4-cyano-3-methylphenyl)prop-2-enoate
CID 68649265

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate (CID 101469128) is tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate is CC(C)(C)OC(=O)/C=C/c1ccc2oc(/C=C/C(=O)OC(C)(C)C)c(/C=C/C(=O)OC(C)(C)C)c2c1.
What is the InChIKey of tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate?
The InChIKey is DOHLRDKSTNCNOX-UKYUFSSYSA-N. The full InChI is InChI=1S/C29H36O7/c1-27(2,3)34-24(30)15-11-19-10-13-23-21(18-19)20(12-16-25(31)35-28(4,5)6)22(33-23)14-17-26(32)36-29(7,8)9/h10-18H,1-9H3/b15-11+,16-12+,17-14+.
What are the key properties of tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate?
tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate has a molecular weight of 496.60 g/mol, XLogP of 6.50, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[2,3-bis[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]-1-benzofuran-5-yl]prop-2-enoate is sourced from PubChem (CID 101469128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).