ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

C26H21Br2Cl2NO4 — CID 21172360

IUPACethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1
InChIInChI=1S/C26H21Br2Cl2NO4/c1-3-35-26(33)16-7-10-19(11-8-16)31(15-20-22(29)5-4-6-23(20)30)24(32)12-9-17-13-18(27)14-21(28)25(17)34-2/h4-14H,3,15H2,1-2H3/b12-9+
InChIKeyYIWCKGBVUKONPX-FMIVXFBMSA-N
MW642.17 g/mol
LogP7.95
Rot. Bonds8

About ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate

ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (PubChem CID 21172360) has the molecular formula C26H21Br2Cl2NO4 and a molecular weight of 642.17 g/mol. Its IUPAC name is ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
PubChem CID21172360
Molecular FormulaC26H21Br2Cl2NO4
Molecular Weight642.17 g/mol
Exact Mass638.92
IUPAC Nameethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
SMILESCCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1
InChIInChI=1S/C26H21Br2Cl2NO4/c1-3-35-26(33)16-7-10-19(11-8-16)31(15-20-22(29)5-4-6-23(20)30)24(32)12-9-17-13-18(27)14-21(28)25(17)34-2/h4-14H,3,15H2,1-2H3/b12-9+
InChIKeyYIWCKGBVUKONPX-FMIVXFBMSA-N
XLogP7.95
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.17
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(E)-3-(5-bromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 21170282
ethyl 4-[(2,6-dichlorophenyl)methyl-[(E)-3-phenylprop-2-enoyl]amino]benzoate
CID 22783001
ethyl 4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate
CID 23098892
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]amino]benzoate
CID 17117496
ethyl 4-[(3,5-dibromo-2-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21171862
ethyl 4-[(2,6-dichlorophenyl)methyl-(3-propan-2-yloxybenzoyl)amino]benzoate
CID 23098556
ethyl 4-[(2,6-dichlorophenyl)methyl-(thiophene-2-carbonyl)amino]benzoate
CID 22780012
ethyl 4-[(2,6-dichlorophenyl)methyl-[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 23098555
ethyl 4-[(3-bromo-4-methoxybenzoyl)-[(2,4-dichlorophenyl)methyl]amino]benzoate
CID 21168791
ethyl 4-[[(E)-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]-(pyridin-3-ylmethyl)amino]benzoate
CID 23096104
(E)-3-(3,5-dibromo-2-methoxyphenyl)-N-naphthalen-1-ylprop-2-enamide
CID 17111204
ethyl 4-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]benzoate
CID 1286584

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate (CID 21172360) is ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is CCOC(=O)c1ccc(N(Cc2c(Cl)cccc2Cl)C(=O)/C=C/c2cc(Br)cc(Br)c2OC)cc1.
What is the InChIKey of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
The InChIKey is YIWCKGBVUKONPX-FMIVXFBMSA-N. The full InChI is InChI=1S/C26H21Br2Cl2NO4/c1-3-35-26(33)16-7-10-19(11-8-16)31(15-20-22(29)5-4-6-23(20)30)24(32)12-9-17-13-18(27)14-21(28)25(17)34-2/h4-14H,3,15H2,1-2H3/b12-9+.
What are the key properties of ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate?
ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate has a molecular weight of 642.17 g/mol, XLogP of 7.95, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(E)-3-(3,5-dibromo-2-methoxyphenyl)prop-2-enoyl]-[(2,6-dichlorophenyl)methyl]amino]benzoate is sourced from PubChem (CID 21172360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).