methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate

C14H18BrNO3 — CID 103262067

IUPACmethyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1cc(Br)cc(OC)c1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-4-10(14(17)19-3)5-6-16-12-7-11(15)8-13(9-12)18-2/h5,7-9,16H,4,6H2,1-3H3/b10-5-
InChIKeyRBJBZXNLBJELJI-YHYXMXQVSA-N
MW328.21 g/mol
LogP3.38
Rot. Bonds6

About methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate

methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate (PubChem CID 103262067) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
PubChem CID103262067
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namemethyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate
SMILESCC/C(=C/CNc1cc(Br)cc(OC)c1)C(=O)OC
InChIInChI=1S/C14H18BrNO3/c1-4-10(14(17)19-3)5-6-16-12-7-11(15)8-13(9-12)18-2/h5,7-9,16H,4,6H2,1-3H3/b10-5-
InChIKeyRBJBZXNLBJELJI-YHYXMXQVSA-N
XLogP3.38
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-4-(3-bromo-5-methoxyanilino)-2-methylbut-2-enoic acid
CID 103262053
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
CID 103236809
methyl 2-(3-bromo-5-methoxyanilino)acetate
CID 82867874
methyl (Z)-4-(4-tert-butylanilino)-2-ethylbut-2-enoate
CID 103232175
methyl (Z)-2-ethyl-4-(3-fluoro-4-methoxyanilino)but-2-enoate
CID 103237879
2-(3-bromo-5-methoxyanilino)-N-ethylacetamide
CID 82867784
3-bromo-N-[(E)-4-chlorobut-2-enyl]-5-methoxyaniline
CID 82867622
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
2-(3-bromo-5-methoxyanilino)-N-propylacetamide
CID 82868368
methyl (Z)-4-(4-chloro-3-fluoroanilino)-2-ethylbut-2-enoate
CID 103246433
4-(3-bromo-5-methoxyanilino)butan-1-ol
CID 82868117
5-(3-bromo-5-methoxyanilino)pentan-1-ol
CID 82868448

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate?
The IUPAC name of methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate (CID 103262067) is methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate.
What is the SMILES notation for methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate?
The canonical SMILES for methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate is CC/C(=C/CNc1cc(Br)cc(OC)c1)C(=O)OC.
What is the InChIKey of methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate?
The InChIKey is RBJBZXNLBJELJI-YHYXMXQVSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-4-10(14(17)19-3)5-6-16-12-7-11(15)8-13(9-12)18-2/h5,7-9,16H,4,6H2,1-3H3/b10-5-.
What are the key properties of methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate?
methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate has a molecular weight of 328.21 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(3-bromo-5-methoxyanilino)-2-ethylbut-2-enoate is sourced from PubChem (CID 103262067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).