methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate

C25H26Cl2O6 — CID 20590802

IUPACmethyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
SMILESCOC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)OC)c1)c1cc(Cl)c(C)c(C(=O)OC)c1
InChIInChI=1S/C25H26Cl2O6/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3
InChIKeyGLDWZKZCSOOZJQ-UHFFFAOYSA-N
MW493.38 g/mol
LogP5.96
Rot. Bonds8

About methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate

methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate (PubChem CID 20590802) has the molecular formula C25H26Cl2O6 and a molecular weight of 493.38 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
PubChem CID20590802
Molecular FormulaC25H26Cl2O6
Molecular Weight493.38 g/mol
Exact Mass492.11
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate
SMILESCOC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)OC)c1)c1cc(Cl)c(C)c(C(=O)OC)c1
InChIInChI=1S/C25H26Cl2O6/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3
InChIKeyGLDWZKZCSOOZJQ-UHFFFAOYSA-N
XLogP5.96
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.38
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate 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
3-chloro-5-[1-[3-chloro-5-(methoxycarbamoyl)-4-methylphenyl]-6-(methoxyamino)-6-oxohex-1-enyl]-N-methoxy-2-methylbenzamide
CID 20590757
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-methylsulfanyl-6-oxohex-1-enyl]-2-methoxybenzoate
CID 503137
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
methyl 5-[(E)-1-(5-chloro-2-methoxyphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methoxy-3-methylbenzoate
CID 6482040
3-chloro-5-[1-[3-chloro-4-methyl-5-(methylcarbamoyl)phenyl]-6-(methylamino)-6-oxohex-1-enyl]-N,2-dimethylbenzamide;trifluoromethyl hypofluorite
CID 91222078
methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-propoxyhex-1-enyl]-3-methylbenzoate
CID 503124
propyl 5-[6-methoxy-1-(3-methyl-4-propoxy-5-propoxycarbonylphenyl)-6-oxohex-1-enyl]-3-methyl-2-propoxybenzoate
CID 3009425
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
methyl 8,8-diphenyloct-7-enoate
CID 13104337
methyl 5-chloro-2-(5-methoxy-5-oxopentanoyl)benzoate
CID 146010482

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate (CID 20590802) is methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate is COC(=O)CCCC=C(c1cc(Cl)c(C)c(C(=O)OC)c1)c1cc(Cl)c(C)c(C(=O)OC)c1.
What is the InChIKey of methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate?
The InChIKey is GLDWZKZCSOOZJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26Cl2O6/c1-14-19(24(29)32-4)10-16(12-21(14)26)18(8-6-7-9-23(28)31-3)17-11-20(25(30)33-5)15(2)22(27)13-17/h8,10-13H,6-7,9H2,1-5H3.
What are the key properties of methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate?
methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate has a molecular weight of 493.38 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[1-(3-chloro-5-methoxycarbonyl-4-methylphenyl)-6-methoxy-6-oxohex-1-enyl]-2-methylbenzoate is sourced from PubChem (CID 20590802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).