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

C26H29Cl2NO7 — CID 503129

IUPACmethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C26H29Cl2NO7/c1-29(2)22(30)10-8-7-9-17(15-11-18(25(31)35-5)23(33-3)20(27)13-15)16-12-19(26(32)36-6)24(34-4)21(28)14-16/h9,11-14H,7-8,10H2,1-6H3
InChIKeyDCPABQTVNSXMLY-UHFFFAOYSA-N
MW538.42 g/mol
LogP5.27
Rot. Bonds10

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

methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate (PubChem CID 503129) has the molecular formula C26H29Cl2NO7 and a molecular weight of 538.42 g/mol. Its IUPAC name is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate
PubChem CID503129
Molecular FormulaC26H29Cl2NO7
Molecular Weight538.42 g/mol
Exact Mass537.13
IUPAC Namemethyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate
SMILESCOC(=O)c1cc(C(=CCCCC(=O)N(C)C)c2cc(Cl)c(OC)c(C(=O)OC)c2)cc(Cl)c1OC
InChIInChI=1S/C26H29Cl2NO7/c1-29(2)22(30)10-8-7-9-17(15-11-18(25(31)35-5)23(33-3)20(27)13-15)16-12-19(26(32)36-6)24(34-4)21(28)14-16/h9,11-14H,7-8,10H2,1-6H3
InChIKeyDCPABQTVNSXMLY-UHFFFAOYSA-N
XLogP5.27
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.42
LogP ≤ 55.27
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-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate?
The IUPAC name of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate (CID 503129) is methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate.
What is the SMILES notation for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate?
The canonical SMILES for methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate is COC(=O)c1cc(C(=CCCCC(=O)N(C)C)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-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate?
The InChIKey is DCPABQTVNSXMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2NO7/c1-29(2)22(30)10-8-7-9-17(15-11-18(25(31)35-5)23(33-3)20(27)13-15)16-12-19(26(32)36-6)24(34-4)21(28)14-16/h9,11-14H,7-8,10H2,1-6H3.
What are the key properties of methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate?
methyl 3-chloro-5-[1-(3-chloro-4-methoxy-5-methoxycarbonylphenyl)-6-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate has a molecular weight of 538.42 g/mol, XLogP of 5.27, 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-(dimethylamino)-6-oxohex-1-enyl]-2-methoxybenzoate is sourced from PubChem (CID 503129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).