methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

C26H29NO7 — CID 6483639

IUPACmethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-
InChIKeyCGPUDIUUVSBGLW-OCKHKDLRSA-N
MW467.52 g/mol
LogP4.32
Rot. Bonds8

About methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate

methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (PubChem CID 6483639) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
PubChem CID6483639
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-
InChIKeyCGPUDIUUVSBGLW-OCKHKDLRSA-N
XLogP4.32
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate with MolForge

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Launch Full Analysis

Related Compounds

Benzoic acid, 5-[(1E)-1-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-methoxy-6-oxo-1-hexenyl]-2-methoxy-3-methyl-, methyl ester
CID 6483643
Methyl 6,6-bis(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 6483645
3-[2-(4-Methoxyphenyl)-2-oxoethyl]-5-methyl-1,3-benzoxazol-2-one
CID 2811643
methyl (Z)-6-(4-cyanophenyl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 11849537
5-Hexenoic acid, 6-(2,3-dihydro-3,7-dimethyl-2-oxo-5-benzoxazolyl)-6-[3-[(Z)-fluoro(methoxyimino)methyl]-4-methoxy-5-methylphenyl]-, methyl ester, (5E)-
CID 16735515
S-methyl 5-[(E,6Z)-6-chloro-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxyimino-hex-1-enyl]-2-methoxy-3-methyl-benzenecarbothioate
CID 127044752
methyl 2-[7-[(E)-3-(3,5-difluoro-4-hydroxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 168285272
methyl 2-[7-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]-2-oxo-1,3-benzoxazol-3-yl]acetate
CID 168294333
7-[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]-3-(4-methylpent-3-enyl)-1,3-benzoxazol-2-one
CID 168296850
methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate
CID 6483644
Ethyl 3-benzyl-2-oxo-2,3-dihydro-1,3-benzoxazole-5-carboxylate
CID 16027908
methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-4-(5-methyl-1,3,4-oxadiazol-2-yl)but-1-enyl]-2-methoxy-3-methylbenzoate
CID 44427973

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The IUPAC name of methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate (CID 6483639) is methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate.
What is the SMILES notation for methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The canonical SMILES for methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is COC(=O)CCC/C=C(/c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
The InChIKey is CGPUDIUUVSBGLW-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-.
What are the key properties of methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate?
methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate has a molecular weight of 467.52 g/mol, XLogP of 4.32, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate is sourced from PubChem (CID 6483639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).