methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

C28H23Br2N3O5 — CID 126264814

IUPACmethyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1
InChIInChI=1S/C28H23Br2N3O5/c1-16-4-5-17(2)24(10-16)33-25(34)15-38-26-22(29)12-18(13-23(26)30)11-20(14-31)27(35)32-21-8-6-19(7-9-21)28(36)37-3/h4-13H,15H2,1-3H3,(H,32,35)(H,33,34)/b20-11-
InChIKeyVBJURZHYRINGCW-JAIQZWGSSA-N
MW641.32 g/mol
LogP6.18
Rot. Bonds8

About methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate

methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (PubChem CID 126264814) has the molecular formula C28H23Br2N3O5 and a molecular weight of 641.32 g/mol. Its IUPAC name is methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
PubChem CID126264814
Molecular FormulaC28H23Br2N3O5
Molecular Weight641.32 g/mol
Exact Mass639.00
IUPAC Namemethyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1
InChIInChI=1S/C28H23Br2N3O5/c1-16-4-5-17(2)24(10-16)33-25(34)15-38-26-22(29)12-18(13-23(26)30)11-20(14-31)27(35)32-21-8-6-19(7-9-21)28(36)37-3/h4-13H,15H2,1-3H3,(H,32,35)(H,33,34)/b20-11-
InChIKeyVBJURZHYRINGCW-JAIQZWGSSA-N
XLogP6.18
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.32
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate with MolForge

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Related Compounds

(E)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-methylphenyl)prop-2-enamide
CID 126263660
methyl 4-[[(Z)-3-[3-bromo-4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126270751
(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(3-nitrophenyl)prop-2-enamide
CID 126261637
methyl 4-[[(E)-3-[4-(2-anilino-2-oxoethoxy)-3-bromo-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126047149
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-2-[2-(4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126265201
methyl 4-[[(Z)-2-cyano-3-[3,5-dichloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate
CID 126264847
(E)-3-[3-bromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-2-cyano-N-phenylprop-2-enamide
CID 126274075
(E)-2-cyano-3-[3,5-dibromo-2-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-fluorophenyl)prop-2-enamide
CID 126254033
methyl 4-[[(Z)-3-[3-chloro-5-methoxy-4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-2-cyanoprop-2-enoyl]amino]benzoate
CID 126259281
(E)-2-cyano-3-(3,5-dibromo-4-methoxyphenyl)-N-(2,5-dimethylphenyl)prop-2-enamide
CID 94846074
methyl 4-[[(Z)-2-cyano-3-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]-3-ethoxy-5-iodophenyl]prop-2-enoyl]amino]benzoate
CID 126261293
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dibromo-4-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126275379

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The IUPAC name of methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate (CID 126264814) is methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)/C(C#N)=C\c2cc(Br)c(OCC(=O)Nc3cc(C)ccc3C)c(Br)c2)cc1.
What is the InChIKey of methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
The InChIKey is VBJURZHYRINGCW-JAIQZWGSSA-N. The full InChI is InChI=1S/C28H23Br2N3O5/c1-16-4-5-17(2)24(10-16)33-25(34)15-38-26-22(29)12-18(13-23(26)30)11-20(14-31)27(35)32-21-8-6-19(7-9-21)28(36)37-3/h4-13H,15H2,1-3H3,(H,32,35)(H,33,34)/b20-11-.
What are the key properties of methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate?
methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate has a molecular weight of 641.32 g/mol, XLogP of 6.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(Z)-2-cyano-3-[3,5-dibromo-4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 126264814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).