ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate

C26H23BrN2O6 — CID 22148356

IUPACethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O
InChIInChI=1S/C26H23BrN2O6/c1-2-34-24(31)16-28-26(33)21(29-25(32)19-7-3-5-9-22(19)30)15-17-11-13-18(14-12-17)35-23-10-6-4-8-20(23)27/h3-15,30H,2,16H2,1H3,(H,28,33)(H,29,32)/b21-15+
InChIKeyDCDWAIQBFPIDCI-RCCKNPSSSA-N
MW539.38 g/mol
LogP4.40
Rot. Bonds9

About ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate

ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate (PubChem CID 22148356) has the molecular formula C26H23BrN2O6 and a molecular weight of 539.38 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
PubChem CID22148356
Molecular FormulaC26H23BrN2O6
Molecular Weight539.38 g/mol
Exact Mass538.07
IUPAC Nameethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
SMILESCCOC(=O)CNC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O
InChIInChI=1S/C26H23BrN2O6/c1-2-34-24(31)16-28-26(33)21(29-25(32)19-7-3-5-9-22(19)30)15-17-11-13-18(14-12-17)35-23-10-6-4-8-20(23)27/h3-15,30H,2,16H2,1H3,(H,28,33)(H,29,32)/b21-15+
InChIKeyDCDWAIQBFPIDCI-RCCKNPSSSA-N
XLogP4.40
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.38
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate with MolForge

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Related Compounds

(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-ethoxybenzoyl)amino]prop-2-enoic acid
CID 22148164
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(3-hydroxy-2-methylbenzoyl)amino]prop-2-enoic acid
CID 22148057
N-[1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 6321124
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-chlorobenzoyl)amino]prop-2-enoic acid
CID 22148447
N-[(E)-1-[4-(2-bromophenoxy)phenyl]-3-(2-hydroxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 22148573
(Z)-3-[4-(2-bromophenoxy)phenyl]-2-[(4-ethoxybenzoyl)amino]prop-2-enoic acid
CID 58631787
N-[(Z)-3-(ethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]-2-hydroxybenzamide
CID 142847272
N-[(E)-3-amino-1-[4-(2-bromophenoxy)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22148222
N-[(Z)-1-[4-(2-bromophenoxy)phenyl]-3-oxo-3-(pyridin-4-ylmethylamino)prop-1-en-2-yl]benzamide
CID 58586094
2-bromo-N-[3-(ethylamino)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 4128024
2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 2270494
(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-phenylsulfanylbenzoyl)amino]prop-2-enoic acid
CID 22148475

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The IUPAC name of ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate (CID 22148356) is ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The canonical SMILES for ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate is CCOC(=O)CNC(=O)/C(=C\c1ccc(Oc2ccccc2Br)cc1)NC(=O)c1ccccc1O.
What is the InChIKey of ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The InChIKey is DCDWAIQBFPIDCI-RCCKNPSSSA-N. The full InChI is InChI=1S/C26H23BrN2O6/c1-2-34-24(31)16-28-26(33)21(29-25(32)19-7-3-5-9-22(19)30)15-17-11-13-18(14-12-17)35-23-10-6-4-8-20(23)27/h3-15,30H,2,16H2,1H3,(H,28,33)(H,29,32)/b21-15+.
What are the key properties of ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate?
ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate has a molecular weight of 539.38 g/mol, XLogP of 4.40, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 22148356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).