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

C25H26ClNO7 — CID 69226826

IUPACmethyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H26ClNO7/c1-14-10-15(13-20-22(14)34-25(30)27(20)2)17(8-6-7-9-21(28)31-3)16-11-18(24(29)33-5)23(32-4)19(26)12-16/h8,10-13H,6-7,9H2,1-5H3
InChIKeyJOMAHATZNUDXIJ-UHFFFAOYSA-N
MW487.94 g/mol
LogP4.66
Rot. Bonds8

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

methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 69226826) has the molecular formula C25H26ClNO7 and a molecular weight of 487.94 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID69226826
Molecular FormulaC25H26ClNO7
Molecular Weight487.94 g/mol
Exact Mass487.14
IUPAC Namemethyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1
InChIInChI=1S/C25H26ClNO7/c1-14-10-15(13-20-22(14)34-25(30)27(20)2)17(8-6-7-9-21(28)31-3)16-11-18(24(29)33-5)23(32-4)19(26)12-16/h8,10-13H,6-7,9H2,1-5H3
InChIKeyJOMAHATZNUDXIJ-UHFFFAOYSA-N
XLogP4.66
TPSA96.97 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.94
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 5-[(Z)-1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 5327756
methyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[3-[fluoro-(methoxyamino)methyl]-4-methoxy-5-methylphenyl]hex-5-enoate
CID 25020081
tert-butyl (E)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-[4-methoxy-3-(methoxycarbamoyl)-5-methylphenyl]hex-5-enoate
CID 16735784
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
CID 20590802
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
CID 503137
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
methyl 6,6-bis[4-methoxy-3-(2-methoxy-2-oxoethyl)-5-methylphenyl]hex-5-enoate
CID 71045943
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-4-(ethoxycarbonylamino)but-1-enyl]-2-methoxybenzoate
CID 503144
propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
CID 3009425
methyl 2-methoxy-5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-3-methylbenzoate
CID 42598489
3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide
CID 20590757

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate (CID 69226826) is methyl 3-chloro-5-[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 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is COC(=O)CCCC=C(c1cc(Cl)c(OC)c(C(=O)OC)c1)c1cc(C)c2oc(=O)n(C)c2c1.
What is the InChIKey of methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
The InChIKey is JOMAHATZNUDXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClNO7/c1-14-10-15(13-20-22(14)34-25(30)27(20)2)17(8-6-7-9-21(28)31-3)16-11-18(24(29)33-5)23(32-4)19(26)12-16/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 487.94 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 69226826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).