ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

C25H20Cl3NO3 — CID 23098892

IUPACethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl3NO3/c1-2-32-25(31)18-9-13-20(14-10-18)29(16-21-22(27)4-3-5-23(21)28)24(30)15-8-17-6-11-19(26)12-7-17/h3-15H,2,16H2,1H3/b15-8+
InChIKeyHUDXXEFHCLKLGM-OVCLIPMQSA-N
MW488.80 g/mol
LogP7.07
Rot. Bonds7

About ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (PubChem CID 23098892) has the molecular formula C25H20Cl3NO3 and a molecular weight of 488.80 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
PubChem CID23098892
Molecular FormulaC25H20Cl3NO3
Molecular Weight488.80 g/mol
Exact Mass487.05
IUPAC Nameethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccc(Cl)cc2)cc1
InChIInChI=1S/C25H20Cl3NO3/c1-2-32-25(31)18-9-13-20(14-10-18)29(16-21-22(27)4-3-5-23(21)28)24(30)15-8-17-6-11-19(26)12-7-17/h3-15H,2,16H2,1H3/b15-8+
InChIKeyHUDXXEFHCLKLGM-OVCLIPMQSA-N
XLogP7.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.80
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 22783001
ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 21170282
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 21172360
ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate
CID 22780012
ethyl 4-[(2,6-dichlorophenyl)methyl-(3-propan-2-yloxybenzoyl)amino]benzoate
CID 23098556
ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096104
(E)-3-(4-chlorophenyl)-N-[2-(N-[(E)-3-(4-chlorophenyl)prop-2-enoyl]anilino)ethyl]-N-phenylprop-2-enamide
CID 17195945
ethyl 3-[3-(4-chlorophenyl)prop-2-enoyl-methylamino]propanoate
CID 76923124
ethyl 4-[2-(4-methylphenyl)ethenyl]benzoate
CID 176726544
ethyl 4-(N-(4-ethoxycarbonylphenyl)-4-formylanilino)benzoate
CID 146802367
ethyl 4-[[2-(4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 23099296
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (CID 23098892) is ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccc(Cl)cc2)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is HUDXXEFHCLKLGM-OVCLIPMQSA-N. The full InChI is InChI=1S/C25H20Cl3NO3/c1-2-32-25(31)18-9-13-20(14-10-18)29(16-21-22(27)4-3-5-23(21)28)24(30)15-8-17-6-11-19(26)12-7-17/h3-15H,2,16H2,1H3/b15-8+.
What are the key properties of ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 488.80 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 23098892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).