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

C25H27NO7 — CID 6483641

IUPACmethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCC/C=C(/c1ccc(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H27NO7/c1-15-12-17(14-20-23(15)33-25(29)26(20)2)18(8-6-7-9-22(27)31-4)16-10-11-21(30-3)19(13-16)24(28)32-5/h8,10-14H,6-7,9H2,1-5H3/b18-8-
InChIKeyNZLRRMALPRQRIX-LSCVHKIXSA-N
MW453.49 g/mol
LogP4.01
Rot. Bonds8

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

methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 6483641) has the molecular formula C25H27NO7 and a molecular weight of 453.49 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-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID6483641
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namemethyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCC/C=C(/c1ccc(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H27NO7/c1-15-12-17(14-20-23(15)33-25(29)26(20)2)18(8-6-7-9-22(27)31-4)16-10-11-21(30-3)19(13-16)24(28)32-5/h8,10-14H,6-7,9H2,1-5H3/b18-8-
InChIKeyNZLRRMALPRQRIX-LSCVHKIXSA-N
XLogP4.01
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.01
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 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
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-methoxybenzoate (CID 6483641) is methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.
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-methoxybenzoate?
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-methoxybenzoate is COC(=O)CCC/C=C(/c1ccc(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-methoxybenzoate?
The InChIKey is NZLRRMALPRQRIX-LSCVHKIXSA-N. The full InChI is InChI=1S/C25H27NO7/c1-15-12-17(14-20-23(15)33-25(29)26(20)2)18(8-6-7-9-22(27)31-4)16-10-11-21(30-3)19(13-16)24(28)32-5/h8,10-14H,6-7,9H2,1-5H3/b18-8-.
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-methoxybenzoate?
methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 453.49 g/mol, XLogP of 4.01, 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-methoxybenzoate is sourced from PubChem (CID 6483641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).