methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate

C24H27Cl2NO4 — CID 142060946

IUPACmethyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate
SMILESCCCCCC(C)(Cc1ccc(C(=O)OC)cc1)C(=O)N(C=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2NO4/c1-4-5-6-11-24(2,15-17-7-9-18(10-8-17)22(29)31-3)23(30)27(16-28)21-13-19(25)12-20(26)14-21/h7-10,12-14,16H,4-6,11,15H2,1-3H3
InChIKeyHFMICXDYSXMCCJ-UHFFFAOYSA-N
MW464.39 g/mol
LogP6.10
Rot. Bonds10

About methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate

methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate (PubChem CID 142060946) has the molecular formula C24H27Cl2NO4 and a molecular weight of 464.39 g/mol. Its IUPAC name is methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate
PubChem CID142060946
Molecular FormulaC24H27Cl2NO4
Molecular Weight464.39 g/mol
Exact Mass463.13
IUPAC Namemethyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate
SMILESCCCCCC(C)(Cc1ccc(C(=O)OC)cc1)C(=O)N(C=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C24H27Cl2NO4/c1-4-5-6-11-24(2,15-17-7-9-18(10-8-17)22(29)31-3)23(30)27(16-28)21-13-19(25)12-20(26)14-21/h7-10,12-14,16H,4-6,11,15H2,1-3H3
InChIKeyHFMICXDYSXMCCJ-UHFFFAOYSA-N
XLogP6.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.39
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate?
The IUPAC name of methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate (CID 142060946) is methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate is CCCCCC(C)(Cc1ccc(C(=O)OC)cc1)C(=O)N(C=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate?
The InChIKey is HFMICXDYSXMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2NO4/c1-4-5-6-11-24(2,15-17-7-9-18(10-8-17)22(29)31-3)23(30)27(16-28)21-13-19(25)12-20(26)14-21/h7-10,12-14,16H,4-6,11,15H2,1-3H3.
What are the key properties of methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate?
methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate has a molecular weight of 464.39 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3,5-dichlorophenyl)-formylcarbamoyl]-2-methylheptyl]benzoate is sourced from PubChem (CID 142060946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).