2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate

C19H16BrN2O5- — CID 2270494

IUPAC2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C19H17BrN2O5/c1-27-16-5-3-2-4-14(16)18(25)22-15(19(26)21-11-17(23)24)10-12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b15-10+
InChIKeyAFYZRFLOHJWLLM-XNTDXEJSSA-M
MW432.25 g/mol
LogP1.09
Rot. Bonds7

About 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate

2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate (PubChem CID 2270494) has the molecular formula C19H16BrN2O5- and a molecular weight of 432.25 g/mol. Its IUPAC name is 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate.

Molecular Properties

Compound Name2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
PubChem CID2270494
Molecular FormulaC19H16BrN2O5-
Molecular Weight432.25 g/mol
Exact Mass431.02
IUPAC Name2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
SMILESCOc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)[O-]
InChIInChI=1S/C19H17BrN2O5/c1-27-16-5-3-2-4-14(16)18(25)22-15(19(26)21-11-17(23)24)10-12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b15-10+
InChIKeyAFYZRFLOHJWLLM-XNTDXEJSSA-M
XLogP1.09
TPSA107.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.25
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[(Z)-3-(1,3-benzodioxol-5-yl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 7365867
4-[[3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]butanoic acid
CID 2888643
N-[(E)-1-(4-bromophenyl)-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 1352051
N-[3-(ethylamino)-1-(3-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 3754014
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
2-[[(E)-3-(4-methoxyphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]prop-2-enoyl]amino]acetate
CID 7381134
2-[[2-[(4-bromobenzoyl)amino]-3-phenylprop-2-enoyl]amino]acetic acid
CID 3126165
N-[2-[2-[(4-bromophenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methoxybenzamide
CID 4311904
prop-2-enyl (Z)-2-[(2-methoxybenzoyl)amino]-3-(4-methoxyphenyl)prop-2-enoate
CID 2247969
N-[(Z)-3-(4-bromo-3-methylanilino)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]-2-methoxybenzamide
CID 46497187
N-[(E)-3-(benzylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]-4-bromobenzamide
CID 1316968
ethyl 2-[[(E)-3-[4-(2-bromophenoxy)phenyl]-2-[(2-hydroxybenzoyl)amino]prop-2-enoyl]amino]acetate
CID 22148356

Frequently Asked Questions

What is the IUPAC name of 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The IUPAC name of 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate (CID 2270494) is 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate.
What is the SMILES notation for 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The canonical SMILES for 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate is COc1ccccc1C(=O)N/C(=C/c1ccc(Br)cc1)C(=O)NCC(=O)[O-].
What is the InChIKey of 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate?
The InChIKey is AFYZRFLOHJWLLM-XNTDXEJSSA-M. The full InChI is InChI=1S/C19H17BrN2O5/c1-27-16-5-3-2-4-14(16)18(25)22-15(19(26)21-11-17(23)24)10-12-6-8-13(20)9-7-12/h2-10H,11H2,1H3,(H,21,26)(H,22,25)(H,23,24)/p-1/b15-10+.
What are the key properties of 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate?
2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate has a molecular weight of 432.25 g/mol, XLogP of 1.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-3-(4-bromophenyl)-2-[(2-methoxybenzoyl)amino]prop-2-enoyl]amino]acetate is sourced from PubChem (CID 2270494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).