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

C25H21Cl2NO3 — CID 22783001

IUPACethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21Cl2NO3/c1-2-31-25(30)19-12-14-20(15-13-19)28(17-21-22(26)9-6-10-23(21)27)24(29)16-11-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b16-11+
InChIKeyGTIHWVNTJZQNCW-LFIBNONCSA-N
MW454.35 g/mol
LogP6.42
Rot. Bonds7

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

ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate (PubChem CID 22783001) has the molecular formula C25H21Cl2NO3 and a molecular weight of 454.35 g/mol. Its IUPAC name is ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate
PubChem CID22783001
Molecular FormulaC25H21Cl2NO3
Molecular Weight454.35 g/mol
Exact Mass453.09
IUPAC Nameethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccccc2)cc1
InChIInChI=1S/C25H21Cl2NO3/c1-2-31-25(30)19-12-14-20(15-13-19)28(17-21-22(26)9-6-10-23(21)27)24(29)16-11-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b16-11+
InChIKeyGTIHWVNTJZQNCW-LFIBNONCSA-N
XLogP6.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.35
LogP ≤ 56.42
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-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 23098892
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
ethyl 4-chloro-3-(3-phenylprop-2-enoylamino)benzoate
CID 838209
chloroethane;ethyl benzoate
CID 91175503
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
[4-(diaminomethylideneamino)phenyl] 4-[(E)-3-(N-(2-ethoxy-2-oxoethyl)anilino)-3-oxoprop-1-enyl]benzoate
CID 12050597
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
ethyl 4-[4-(N-[4-(4-ethoxycarbonylphenyl)phenyl]-4-phenylanilino)phenyl]benzoate
CID 14669998

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The IUPAC name of ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate (CID 22783001) is ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2ccccc2)cc1.
What is the InChIKey of ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate?
The InChIKey is GTIHWVNTJZQNCW-LFIBNONCSA-N. The full InChI is InChI=1S/C25H21Cl2NO3/c1-2-31-25(30)19-12-14-20(15-13-19)28(17-21-22(26)9-6-10-23(21)27)24(29)16-11-18-7-4-3-5-8-18/h3-16H,2,17H2,1H3/b16-11+.
What are the key properties of ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate?
ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate has a molecular weight of 454.35 g/mol, XLogP of 6.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate is sourced from PubChem (CID 22783001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).