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

C26H29NO7 — CID 42598488

IUPACmethyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2onc(OC)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-18(14-21(23(15)31-4)26(29)33-6)19(9-7-8-10-22(28)30-3)17-12-16(2)24-20(13-17)25(32-5)27-34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-
InChIKeyCHCMWDPILYOZGF-OCKHKDLRSA-N
MW467.52 g/mol
LogP5.02
Rot. Bonds9

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

methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate (PubChem CID 42598488) has the molecular formula C26H29NO7 and a molecular weight of 467.52 g/mol. Its IUPAC name is methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate
PubChem CID42598488
Molecular FormulaC26H29NO7
Molecular Weight467.52 g/mol
Exact Mass467.19
IUPAC Namemethyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2onc(OC)c2c1
InChIInChI=1S/C26H29NO7/c1-15-11-18(14-21(23(15)31-4)26(29)33-6)19(9-7-8-10-22(28)30-3)17-12-16(2)24-20(13-17)25(32-5)27-34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-
InChIKeyCHCMWDPILYOZGF-OCKHKDLRSA-N
XLogP5.02
TPSA97.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.52
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate (CID 42598488) is methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate is COC(=O)CCC/C=C(\c1cc(C)c(OC)c(C(=O)OC)c1)c1cc(C)c2onc(OC)c2c1.
What is the InChIKey of methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate?
The InChIKey is CHCMWDPILYOZGF-OCKHKDLRSA-N. The full InChI is InChI=1S/C26H29NO7/c1-15-11-18(14-21(23(15)31-4)26(29)33-6)19(9-7-8-10-22(28)30-3)17-12-16(2)24-20(13-17)25(32-5)27-34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-.
What are the key properties of methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate has a molecular weight of 467.52 g/mol, XLogP of 5.02, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[(Z)-6-methoxy-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-6-oxohex-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 42598488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).