ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate

C30H31Cl2NO4 — CID 21168985

IUPACethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H31Cl2NO4/c1-2-36-30(35)23-9-14-26(15-10-23)33(19-24-8-13-25(31)18-28(24)32)29(34)20-37-27-16-11-22(12-17-27)21-6-4-3-5-7-21/h8-18,21H,2-7,19-20H2,1H3
InChIKeyKPOIYNOHQMTBJH-UHFFFAOYSA-N
MW540.49 g/mol
LogP7.83
Rot. Bonds9

About ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21168985) has the molecular formula C30H31Cl2NO4 and a molecular weight of 540.49 g/mol. Its IUPAC name is ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
PubChem CID21168985
Molecular FormulaC30H31Cl2NO4
Molecular Weight540.49 g/mol
Exact Mass539.16
IUPAC Nameethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C3CCCCC3)cc2)cc1
InChIInChI=1S/C30H31Cl2NO4/c1-2-36-30(35)23-9-14-26(15-10-23)33(19-24-8-13-25(31)18-28(24)32)29(34)20-37-27-16-11-22(12-17-27)21-6-4-3-5-7-21/h8-18,21H,2-7,19-20H2,1H3
InChIKeyKPOIYNOHQMTBJH-UHFFFAOYSA-N
XLogP7.83
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.49
LogP ≤ 57.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(2,4-dichlorophenyl)methyl-[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 23100359
ethyl 4-[[2-(4-chloro-2-methylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23100696
ethyl 4-[(2,4-dichlorophenyl)methyl-[(4-propoxybenzoyl)carbamothioyl]amino]benzoate
CID 21169285
ethyl 4-[(3-bromo-4-ethoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169641
ethyl 4-[(5-bromo-2-chlorobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21169068
ethyl 4-[(2-chloro-5-iodobenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171158
ethyl 4-[(2,4-dichlorophenyl)methyl-(4-nitrobenzoyl)amino]benzoate
CID 23097020
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 22778176
ethyl 4-[[2-(4-chlorophenyl)acetyl]carbamothioyl-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168704
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[(2,4-dichlorophenyl)methyl-[(3,4-dimethylbenzoyl)carbamothioyl]amino]benzoate
CID 23101489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate (CID 21168985) is ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2ccc(Cl)cc2Cl)C(=O)COc2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is KPOIYNOHQMTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31Cl2NO4/c1-2-36-30(35)23-9-14-26(15-10-23)33(19-24-8-13-25(31)18-28(24)32)29(34)20-37-27-16-11-22(12-17-27)21-6-4-3-5-7-21/h8-18,21H,2-7,19-20H2,1H3.
What are the key properties of ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 540.49 g/mol, XLogP of 7.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-cyclohexylphenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21168985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).