methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

C25H29NO7 — CID 6482032

IUPACmethyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC
InChIInChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7+
InChIKeyOIOGYJCBYVTLEG-FBCYGCLPSA-N
MW455.51 g/mol
LogP4.08
Rot. Bonds9

About methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 6482032) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID6482032
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Namemethyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC
InChIInChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7+
InChIKeyOIOGYJCBYVTLEG-FBCYGCLPSA-N
XLogP4.08
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate (CID 6482032) is methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)c1cc(/C(=C/CCN2CCOC2=O)c2ccc(OC)c(OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is OIOGYJCBYVTLEG-FBCYGCLPSA-N. The full InChI is InChI=1S/C25H29NO7/c1-16-13-18(14-20(23(16)31-4)24(27)32-5)19(7-6-10-26-11-12-33-25(26)28)17-8-9-21(29-2)22(15-17)30-3/h7-9,13-15H,6,10-12H2,1-5H3/b19-7+.
What are the key properties of methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 455.51 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-1-(3,4-dimethoxyphenyl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 6482032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).