methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate

C29H33Cl2NO7 — CID 503131

IUPACmethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C29H33Cl2NO7/c1-36-26-21(28(34)38-3)14-18(16-23(26)30)20(10-6-7-11-25(33)32-12-8-5-9-13-32)19-15-22(29(35)39-4)27(37-2)24(31)17-19/h10,14-17H,5-9,11-13H2,1-4H3
InChIKeyCTRJFCORFMPXEY-UHFFFAOYSA-N
MW578.49 g/mol
LogP6.20
Rot. Bonds10

About methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate (PubChem CID 503131) has the molecular formula C29H33Cl2NO7 and a molecular weight of 578.49 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate
PubChem CID503131
Molecular FormulaC29H33Cl2NO7
Molecular Weight578.49 g/mol
Exact Mass577.16
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C29H33Cl2NO7/c1-36-26-21(28(34)38-3)14-18(16-23(26)30)20(10-6-7-11-25(33)32-12-8-5-9-13-32)19-15-22(29(35)39-4)27(37-2)24(31)17-19/h10,14-17H,5-9,11-13H2,1-4H3
InChIKeyCTRJFCORFMPXEY-UHFFFAOYSA-N
XLogP6.20
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.49
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate (CID 503131) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCCC(=O)N2CCCCC2)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-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate?
The InChIKey is CTRJFCORFMPXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33Cl2NO7/c1-36-26-21(28(34)38-3)14-18(16-23(26)30)20(10-6-7-11-25(33)32-12-8-5-9-13-32)19-15-22(29(35)39-4)27(37-2)24(31)17-19/h10,14-17H,5-9,11-13H2,1-4H3.
What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate has a molecular weight of 578.49 g/mol, XLogP of 6.20, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).