methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate

C25H26Cl2O7S — CID 503137

IUPACmethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)SC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C25H26Cl2O7S/c1-31-22-17(24(29)33-3)10-14(12-19(22)26)16(8-6-7-9-21(28)35-5)15-11-18(25(30)34-4)23(32-2)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
InChIKeyKACZBPMKEOHVBW-UHFFFAOYSA-N
MW541.45 g/mol
LogP6.08
Rot. Bonds10

About methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 503137) has the molecular formula C25H26Cl2O7S and a molecular weight of 541.45 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID503137
Molecular FormulaC25H26Cl2O7S
Molecular Weight541.45 g/mol
Exact Mass540.08
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)SC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C25H26Cl2O7S/c1-31-22-17(24(29)33-3)10-14(12-19(22)26)16(8-6-7-9-21(28)35-5)15-11-18(25(30)34-4)23(32-2)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3
InChIKeyKACZBPMKEOHVBW-UHFFFAOYSA-N
XLogP6.08
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.45
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate (CID 503137) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCCC(=O)SC)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC.
What is the InChIKey of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate?
The InChIKey is KACZBPMKEOHVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2O7S/c1-31-22-17(24(29)33-3)10-14(12-19(22)26)16(8-6-7-9-21(28)35-5)15-11-18(25(30)34-4)23(32-2)20(27)13-15/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 541.45 g/mol, XLogP of 6.08, 10 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-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).