methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate

C30H30Cl3NO6 — CID 169323827

IUPACmethyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate
SMILESCOC(=O)CCc1ccc(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl3NO6/c1-37-28(35)14-12-20-11-13-27(23(31)17-20)39-15-7-3-4-8-16-40-29-24(32)18-21(19-25(29)33)34-26-10-6-5-9-22(26)30(36)38-2/h3-6,9-11,13,17-19,34H,7-8,12,14-16H2,1-2H3/b4-3+
InChIKeyCBWDFEDVTYUWQG-ONEGZZNKSA-N
MW606.93 g/mol
LogP8.08
Rot. Bonds14

About methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate

methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate (PubChem CID 169323827) has the molecular formula C30H30Cl3NO6 and a molecular weight of 606.93 g/mol. Its IUPAC name is methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate.

Molecular Properties

Compound Namemethyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate
PubChem CID169323827
Molecular FormulaC30H30Cl3NO6
Molecular Weight606.93 g/mol
Exact Mass605.11
IUPAC Namemethyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate
SMILESCOC(=O)CCc1ccc(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)OC)cc2Cl)c(Cl)c1
InChIInChI=1S/C30H30Cl3NO6/c1-37-28(35)14-12-20-11-13-27(23(31)17-20)39-15-7-3-4-8-16-40-29-24(32)18-21(19-25(29)33)34-26-10-6-5-9-22(26)30(36)38-2/h3-6,9-11,13,17-19,34H,7-8,12,14-16H2,1-2H3/b4-3+
InChIKeyCBWDFEDVTYUWQG-ONEGZZNKSA-N
XLogP8.08
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.93
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The IUPAC name of methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate (CID 169323827) is methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate.
What is the SMILES notation for methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The canonical SMILES for methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate is COC(=O)CCc1ccc(OCC/C=C/CCOc2c(Cl)cc(Nc3ccccc3C(=O)OC)cc2Cl)c(Cl)c1.
What is the InChIKey of methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
The InChIKey is CBWDFEDVTYUWQG-ONEGZZNKSA-N. The full InChI is InChI=1S/C30H30Cl3NO6/c1-37-28(35)14-12-20-11-13-27(23(31)17-20)39-15-7-3-4-8-16-40-29-24(32)18-21(19-25(29)33)34-26-10-6-5-9-22(26)30(36)38-2/h3-6,9-11,13,17-19,34H,7-8,12,14-16H2,1-2H3/b4-3+.
What are the key properties of methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate?
methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate has a molecular weight of 606.93 g/mol, XLogP of 8.08, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dichloro-4-[(E)-6-[2-chloro-4-(3-methoxy-3-oxopropyl)phenoxy]hex-3-enoxy]anilino]benzoate is sourced from PubChem (CID 169323827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).