tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate

C31H32F2O6 — CID 143091172

IUPACtert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate
SMILESCOc1ccc(-c2cccc(C/C(=C/CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC
InChIInChI=1S/C31H32F2O6/c1-31(2,3)39-26(34)16-13-21(28(35)27-23(32)11-8-12-24(27)33)18-19-9-7-10-20(17-19)22-14-15-25(36-4)30(38-6)29(22)37-5/h7-15,17H,16,18H2,1-6H3/b21-13-
InChIKeyQDYDBWZUDRJGAI-BKUYFWCQSA-N
MW538.59 g/mol
LogP6.74
Rot. Bonds10

About tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate

tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate (PubChem CID 143091172) has the molecular formula C31H32F2O6 and a molecular weight of 538.59 g/mol. Its IUPAC name is tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate.

Molecular Properties

Compound Nametert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate
PubChem CID143091172
Molecular FormulaC31H32F2O6
Molecular Weight538.59 g/mol
Exact Mass538.22
IUPAC Nametert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate
SMILESCOc1ccc(-c2cccc(C/C(=C/CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC
InChIInChI=1S/C31H32F2O6/c1-31(2,3)39-26(34)16-13-21(28(35)27-23(32)11-8-12-24(27)33)18-19-9-7-10-20(17-19)22-14-15-25(36-4)30(38-6)29(22)37-5/h7-15,17H,16,18H2,1-6H3/b21-13-
InChIKeyQDYDBWZUDRJGAI-BKUYFWCQSA-N
XLogP6.74
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.59
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate with MolForge

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Related Compounds

tert-butyl 2-[N-(2,6-difluorobenzoyl)-3-(2,3,4-trimethoxyphenyl)anilino]acetate
CID 59029243
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CID 174562773
4-[3-(2,3,4-trimethoxyphenyl)phenyl]butan-2-amine
CID 110447690
[3-(2,3-dimethoxyphenyl)phenyl]methyl acetate
CID 175266062
1,8-dimethoxy-3-[(E)-4-[(2-methylpropan-2-yl)oxy]-4-oxobut-1-enyl]naphthalene-2-carboxylic acid
CID 134830565
[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]phenyl]boronic acid
CID 68505553
4-(2,3,4-trimethoxyphenyl)cyclohepta-2,4,6-trien-1-one
CID 15011206
3-fluoro-2-(2,3,4-trimethoxyphenyl)pyridine
CID 72878794
2-fluoro-4-(2,3,4-trimethoxyphenyl)aniline
CID 61025129
5-[3-(hydroxymethyl)phenyl]-2,3,4-trimethoxycyclohepta-2,4,6-trien-1-one
CID 10804303
tert-butyl 2-[2-[[7-(3-ethylphenyl)-1-benzofuran-5-yl]methoxy]-5-methoxyphenyl]acetate
CID 167622936
ethyl 2-[3-[5-[3-[3-[3-(2-ethoxy-2-oxoethyl)phenyl]-4-methoxybenzoyl]benzoyl]-2-methoxyphenyl]phenyl]acetate
CID 10652059

Frequently Asked Questions

What is the IUPAC name of tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate?
The IUPAC name of tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate (CID 143091172) is tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate.
What is the SMILES notation for tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate?
The canonical SMILES for tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate is COc1ccc(-c2cccc(C/C(=C/CC(=O)OC(C)(C)C)C(=O)c3c(F)cccc3F)c2)c(OC)c1OC.
What is the InChIKey of tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate?
The InChIKey is QDYDBWZUDRJGAI-BKUYFWCQSA-N. The full InChI is InChI=1S/C31H32F2O6/c1-31(2,3)39-26(34)16-13-21(28(35)27-23(32)11-8-12-24(27)33)18-19-9-7-10-20(17-19)22-14-15-25(36-4)30(38-6)29(22)37-5/h7-15,17H,16,18H2,1-6H3/b21-13-.
What are the key properties of tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate?
tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate has a molecular weight of 538.59 g/mol, XLogP of 6.74, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (Z)-5-(2,6-difluorophenyl)-5-oxo-4-[[3-(2,3,4-trimethoxyphenyl)phenyl]methyl]pent-3-enoate is sourced from PubChem (CID 143091172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).