(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone

C27H28N2O5 — CID 118683115

IUPAC(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone
SMILESCCO[C@H](C(=O)c1ccc(-c2cc(OC)c(C)c(OC)c2)o1)c1ccc(C2=NN=C(C)C2)cc1
InChIInChI=1S/C27H28N2O5/c1-6-33-27(19-9-7-18(8-10-19)21-13-16(2)28-29-21)26(30)23-12-11-22(34-23)20-14-24(31-4)17(3)25(15-20)32-5/h7-12,14-15,27H,6,13H2,1-5H3/t27-/m0/s1
InChIKeyUWPDFXRUVSVMDO-MHZLTWQESA-N
MW460.53 g/mol
LogP5.80
Rot. Bonds9

About (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone

(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone (PubChem CID 118683115) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone.

Molecular Properties

Compound Name(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone
PubChem CID118683115
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone
SMILESCCO[C@H](C(=O)c1ccc(-c2cc(OC)c(C)c(OC)c2)o1)c1ccc(C2=NN=C(C)C2)cc1
InChIInChI=1S/C27H28N2O5/c1-6-33-27(19-9-7-18(8-10-19)21-13-16(2)28-29-21)26(30)23-12-11-22(34-23)20-14-24(31-4)17(3)25(15-20)32-5/h7-12,14-15,27H,6,13H2,1-5H3/t27-/m0/s1
InChIKeyUWPDFXRUVSVMDO-MHZLTWQESA-N
XLogP5.80
TPSA82.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethanone
CID 53378117
1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-methoxy-2-(4-pyridin-3-ylphenyl)ethanone
CID 129174871
ethanimidoyl 4-[2-[5-(4-chloro-3,5-dimethoxyphenyl)furan-2-yl]-1-ethoxy-2-oxoethyl]benzenecarboximidate
CID 137448321
1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-methoxy-2-[4-(triazol-1-yl)phenyl]ethanone
CID 129174870
2-(4-bromo-3,5-dimethoxyphenyl)furan;1-[5-(4-bromo-3,5-dimethoxyphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethanone;2-ethoxy-N-methoxy-N-methyl-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]acetamide
CID 160963163
1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]ethanone;bis(1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]ethanone);bis(1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-(4-morpholin-4-ylphenyl)ethanone);1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-methoxy-2-(3-methoxy-4-pyrazol-1-ylphenyl)ethanone
CID 159713256
1-(1-benzofuran-2-yl)-2-ethoxy-2-phenylethanone
CID 114726260
ethanimidoyl 4-[2-[5-(3-bromo-4,5-dimethoxyphenyl)furan-2-yl]-1-methoxy-2-oxoethyl]benzenecarboximidate
CID 138636361
1-(2-methoxyphenyl)-2-[[5-(4-methylphenyl)-4H-pyrazol-3-yl]sulfanyl]ethanone
CID 157218048
5-[5-(2,6-dimethyl-4-pyridinyl)furan-2-yl]furan-2-carboxylic acid
CID 118346708
ethyl 2-amino-3-[4-(3,4-dimethoxyphenyl)phenyl]propanoate
CID 170884969
1-[5-(4-chloro-3-methoxyphenyl)furan-2-yl]ethanone
CID 107622692

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone?
The IUPAC name of (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone (CID 118683115) is (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone.
What is the SMILES notation for (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone?
The canonical SMILES for (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone is CCO[C@H](C(=O)c1ccc(-c2cc(OC)c(C)c(OC)c2)o1)c1ccc(C2=NN=C(C)C2)cc1.
What is the InChIKey of (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone?
The InChIKey is UWPDFXRUVSVMDO-MHZLTWQESA-N. The full InChI is InChI=1S/C27H28N2O5/c1-6-33-27(19-9-7-18(8-10-19)21-13-16(2)28-29-21)26(30)23-12-11-22(34-23)20-14-24(31-4)17(3)25(15-20)32-5/h7-12,14-15,27H,6,13H2,1-5H3/t27-/m0/s1.
What are the key properties of (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone?
(2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone has a molecular weight of 460.53 g/mol, XLogP of 5.80, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[5-(3,5-dimethoxy-4-methylphenyl)furan-2-yl]-2-ethoxy-2-[4-(5-methyl-4H-pyrazol-3-yl)phenyl]ethanone is sourced from PubChem (CID 118683115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).