methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate

C30H26ClNO4 — CID 121482237

IUPACmethyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H26ClNO4/c1-35-30(34)25-14-10-23(11-15-25)21-32(29(33)24-6-3-2-4-7-24)19-18-22-12-16-27(17-13-22)36-28-9-5-8-26(31)20-28/h2-17,20H,18-19,21H2,1H3
InChIKeyPSIYKCAOBQZQKE-UHFFFAOYSA-N
MW499.99 g/mol
LogP6.80
Rot. Bonds9

About methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate

methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate (PubChem CID 121482237) has the molecular formula C30H26ClNO4 and a molecular weight of 499.99 g/mol. Its IUPAC name is methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
PubChem CID121482237
Molecular FormulaC30H26ClNO4
Molecular Weight499.99 g/mol
Exact Mass499.16
IUPAC Namemethyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CN(CCc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)c2ccccc2)cc1
InChIInChI=1S/C30H26ClNO4/c1-35-30(34)25-14-10-23(11-15-25)21-32(29(33)24-6-3-2-4-7-24)19-18-22-12-16-27(17-13-22)36-28-9-5-8-26(31)20-28/h2-17,20H,18-19,21H2,1H3
InChIKeyPSIYKCAOBQZQKE-UHFFFAOYSA-N
XLogP6.80
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.99
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-benzyl-4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]benzamide
CID 3890451
methyl 3-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]-5-(hydroxymethyl)benzoate
CID 67768058
dimethyl 4-[benzyl-[(4-phenoxyphenyl)methyl]carbamoyl]benzene-1,3-dicarboxylate
CID 67767744
4-[[[4-(3-chlorophenoxy)benzoyl]-(2-phenylethenyl)amino]methyl]benzoic acid
CID 174790995
methyl 4-[[[2-(3-chlorophenoxy)acetyl]amino]methyl]benzoate
CID 7688183
N-benzyl-3-chloro-N-propylbenzamide
CID 71026265
methyl 3-[[4-[2-(dibenzylamino)ethoxy]benzoyl]-[(3-phenoxyphenyl)methyl]amino]propanoate
CID 66912637
methyl 4-[[ethyl-[4-(2-methylphenoxy)benzoyl]amino]methyl]benzoate
CID 125468730
N-[(4-methoxyphenyl)methyl]-N-[2-(4-nitrophenyl)ethyl]benzamide
CID 10938001
methyl 3-[(3-amino-3-oxopropyl)-benzylcarbamoyl]benzoate
CID 28642596
N-[[3-(4-methylphenoxy)phenyl]methyl]-N-(2-phenoxyethyl)benzamide
CID 54481452
4-chloro-2-[4-[[[4-(difluoromethoxy)benzoyl]-(3-phenylpropyl)amino]methyl]phenoxy]benzoic acid
CID 66775302

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate (CID 121482237) is methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate is COC(=O)c1ccc(CN(CCc2ccc(Oc3cccc(Cl)c3)cc2)C(=O)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate?
The InChIKey is PSIYKCAOBQZQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClNO4/c1-35-30(34)25-14-10-23(11-15-25)21-32(29(33)24-6-3-2-4-7-24)19-18-22-12-16-27(17-13-22)36-28-9-5-8-26(31)20-28/h2-17,20H,18-19,21H2,1H3.
What are the key properties of methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate?
methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate has a molecular weight of 499.99 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[benzoyl-[2-[4-(3-chlorophenoxy)phenyl]ethyl]amino]methyl]benzoate is sourced from PubChem (CID 121482237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).