methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate

C29H22O8 — CID 170459720

IUPACmethyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc3c(cc2C#Cc2ccc(C(=O)OC)c(OC)c2)OCO3)cc1OC
InChIInChI=1S/C29H22O8/c1-32-24-13-18(7-11-22(24)28(30)34-3)5-9-20-15-26-27(37-17-36-26)16-21(20)10-6-19-8-12-23(29(31)35-4)25(14-19)33-2/h7-8,11-16H,17H2,1-4H3
InChIKeyDMEPFLQJPUFKKE-UHFFFAOYSA-N
MW498.49 g/mol
LogP3.81
Rot. Bonds4

About methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate

methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate (PubChem CID 170459720) has the molecular formula C29H22O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
PubChem CID170459720
Molecular FormulaC29H22O8
Molecular Weight498.49 g/mol
Exact Mass498.13
IUPAC Namemethyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate
SMILESCOC(=O)c1ccc(C#Cc2cc3c(cc2C#Cc2ccc(C(=O)OC)c(OC)c2)OCO3)cc1OC
InChIInChI=1S/C29H22O8/c1-32-24-13-18(7-11-22(24)28(30)34-3)5-9-20-15-26-27(37-17-36-26)16-21(20)10-6-19-8-12-23(29(31)35-4)25(14-19)33-2/h7-8,11-16H,17H2,1-4H3
InChIKeyDMEPFLQJPUFKKE-UHFFFAOYSA-N
XLogP3.81
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.49
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-[2-[5-[2-(3,4-dimethoxyphenyl)ethynyl]-2,4-dimethoxyphenyl]ethynyl]-2-methoxybenzoate
CID 171933786
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461
5-[2-[2-[2-(3,4-dimethoxyphenyl)ethynyl]-4,5-dimethoxyphenyl]ethynyl]-1,3-benzodioxole
CID 170459710
methyl 4-but-1-ynyl-2-methoxybenzoate
CID 156878524
methyl 4-[2-[3-[2-(1,3-benzodioxol-5-yl)ethynyl]phenyl]ethynyl]benzoate
CID 170459639
5-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-1,3-benzodioxole
CID 170459548
5-[2-(3,5-dimethoxyphenyl)ethynyl]-6-[2-(4-methoxyphenyl)ethynyl]-1,3-benzodioxole
CID 170457065
methyl 4-[2-[3-(4-bromobut-1-ynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170457247
methyl 7-methoxy-1,3-benzodioxole-4-carboxylate
CID 19967040

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate?
The IUPAC name of methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate (CID 170459720) is methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate.
What is the SMILES notation for methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate?
The canonical SMILES for methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate is COC(=O)c1ccc(C#Cc2cc3c(cc2C#Cc2ccc(C(=O)OC)c(OC)c2)OCO3)cc1OC.
What is the InChIKey of methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate?
The InChIKey is DMEPFLQJPUFKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22O8/c1-32-24-13-18(7-11-22(24)28(30)34-3)5-9-20-15-26-27(37-17-36-26)16-21(20)10-6-19-8-12-23(29(31)35-4)25(14-19)33-2/h7-8,11-16H,17H2,1-4H3.
What are the key properties of methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate?
methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate has a molecular weight of 498.49 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxy-4-[2-[6-[2-(3-methoxy-4-methoxycarbonylphenyl)ethynyl]-1,3-benzodioxol-5-yl]ethynyl]benzoate is sourced from PubChem (CID 170459720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).