methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate

C29H36O8 — CID 503127

IUPACmethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C29H36O8/c1-17(2)37-25(30)12-10-9-11-22(20-13-18(3)26(33-5)23(15-20)28(31)35-7)21-14-19(4)27(34-6)24(16-21)29(32)36-8/h11,13-17H,9-10,12H2,1-8H3
InChIKeyYASYNGACQJELBG-UHFFFAOYSA-N
MW512.60 g/mol
LogP5.45
Rot. Bonds11

About methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate (PubChem CID 503127) has the molecular formula C29H36O8 and a molecular weight of 512.60 g/mol. Its IUPAC name is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate
PubChem CID503127
Molecular FormulaC29H36O8
Molecular Weight512.60 g/mol
Exact Mass512.24
IUPAC Namemethyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC
InChIInChI=1S/C29H36O8/c1-17(2)37-25(30)12-10-9-11-22(20-13-18(3)26(33-5)23(15-20)28(31)35-7)21-14-19(4)27(34-6)24(16-21)29(32)36-8/h11,13-17H,9-10,12H2,1-8H3
InChIKeyYASYNGACQJELBG-UHFFFAOYSA-N
XLogP5.45
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.60
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-Methoxybenzoate
CID 81784
1-(4-(Acetyloxy)-3-((acetyloxy)methyl)phenyl)ethanone
CID 154871
Methoxyphenone
CID 38839
5,5'-Methylenedi-2,3-cresotic acid
CID 17413
Methyl benzoylsalicylate
CID 285225
Methyl 3-bromo-5-{1-[3-bromo-4-methoxy-5-(methoxycarbonyl)phenyl]-6-methoxy-6-oxohex-1-en-1-yl}-2-methoxybenzoate
CID 394178
6-Methyl-2-phenyl-chromen-4-one
CID 689013
Sdz-lap-977
CID 9818362
Acetylsalicylic anhydride
CID 15110
Phenyl 2-methoxybenzoate
CID 517799
6-Methylchromone
CID 594810
4'-O-Methylisoflavone
CID 439901

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate?
The IUPAC name of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate (CID 503127) is methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate.
What is the SMILES notation for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate?
The canonical SMILES for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate is COC(=O)c1cc(C(=CCCCC(=O)OC(C)C)c2cc(C)c(OC)c(C(=O)OC)c2)cc(C)c1OC.
What is the InChIKey of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate?
The InChIKey is YASYNGACQJELBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36O8/c1-17(2)37-25(30)12-10-9-11-22(20-13-18(3)26(33-5)23(15-20)28(31)35-7)21-14-19(4)27(34-6)24(16-21)29(32)36-8/h11,13-17H,9-10,12H2,1-8H3.
What are the key properties of methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate?
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate has a molecular weight of 512.60 g/mol, XLogP of 5.45, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propan-2-yloxyhex-1-enyl]-3-methylbenzoate is sourced from PubChem (CID 503127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).