3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate

C18H15BrNO5- — CID 86607205

IUPAC3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)[O-])Nc1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H16BrNO5/c1-24-18(23)15(10-17(21)22)20-14-8-7-13(19)9-16(14)25-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H,21,22)/p-1
InChIKeyWGTHSQIHIZHQJN-UHFFFAOYSA-M
MW405.22 g/mol
LogP2.25
Rot. Bonds7

About 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate

3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate (PubChem CID 86607205) has the molecular formula C18H15BrNO5- and a molecular weight of 405.22 g/mol. Its IUPAC name is 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate
PubChem CID86607205
Molecular FormulaC18H15BrNO5-
Molecular Weight405.22 g/mol
Exact Mass404.01
IUPAC Name3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate
SMILESCOC(=O)C(=CC(=O)[O-])Nc1ccc(Br)cc1OCc1ccccc1
InChIInChI=1S/C18H16BrNO5/c1-24-18(23)15(10-17(21)22)20-14-8-7-13(19)9-16(14)25-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H,21,22)/p-1
InChIKeyWGTHSQIHIZHQJN-UHFFFAOYSA-M
XLogP2.25
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.22
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-methoxy-N-(2-phenylmethoxyphenyl)benzamide
CID 17094328
N-(4-methyl-2-phenylmethoxyphenyl)acetamide
CID 47311961
methyl 3-(5-bromo-2-phenylmethoxyphenyl)-2-phenylmethoxycarbonyliminopropanoate
CID 91259991
5-bromo-2-ethoxy-N-[(2-phenylmethoxyphenyl)carbamothioyl]benzamide
CID 17093702
dimethyl (E)-2-(2-iodo-4-methoxycarbonyl-6-phenylmethoxyanilino)but-2-enedioate
CID 168569921
4-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54791158
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
3-bromo-N-(2-phenylmethoxyphenyl)benzamide
CID 54790844
methyl 7-bromo-3-phenylmethoxynaphthalene-2-carboxylate
CID 166501120
N-[(Z)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 5415702
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
2-[(5-bromo-2-phenylmethoxybenzoyl)amino]-4-phenylbenzoic acid
CID 67456646

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate?
The IUPAC name of 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate (CID 86607205) is 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate.
What is the SMILES notation for 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate?
The canonical SMILES for 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate is COC(=O)C(=CC(=O)[O-])Nc1ccc(Br)cc1OCc1ccccc1.
What is the InChIKey of 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate?
The InChIKey is WGTHSQIHIZHQJN-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16BrNO5/c1-24-18(23)15(10-17(21)22)20-14-8-7-13(19)9-16(14)25-11-12-5-3-2-4-6-12/h2-10,20H,11H2,1H3,(H,21,22)/p-1.
What are the key properties of 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate?
3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate has a molecular weight of 405.22 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-phenylmethoxyanilino)-4-methoxy-4-oxobut-2-enoate is sourced from PubChem (CID 86607205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).