ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate

C25H27BrFNO4 — CID 123157865

IUPACethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate
SMILESCCOC(=O)C(C(Cc1cc(F)c(Br)cc1C)=NC(=O)OCc1ccccc1)=C(C)CC
InChIInChI=1S/C25H27BrFNO4/c1-5-16(3)23(24(29)31-6-2)22(14-19-13-21(27)20(26)12-17(19)4)28-25(30)32-15-18-10-8-7-9-11-18/h7-13H,5-6,14-15H2,1-4H3
InChIKeyUAAZWWQWRBABJF-UHFFFAOYSA-N
MW504.40 g/mol
LogP6.51
Rot. Bonds8

About ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate

ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate (PubChem CID 123157865) has the molecular formula C25H27BrFNO4 and a molecular weight of 504.40 g/mol. Its IUPAC name is ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate.

Molecular Properties

Compound Nameethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate
PubChem CID123157865
Molecular FormulaC25H27BrFNO4
Molecular Weight504.40 g/mol
Exact Mass503.11
IUPAC Nameethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate
SMILESCCOC(=O)C(C(Cc1cc(F)c(Br)cc1C)=NC(=O)OCc1ccccc1)=C(C)CC
InChIInChI=1S/C25H27BrFNO4/c1-5-16(3)23(24(29)31-6-2)22(14-19-13-21(27)20(26)12-17(19)4)28-25(30)32-15-18-10-8-7-9-11-18/h7-13H,5-6,14-15H2,1-4H3
InChIKeyUAAZWWQWRBABJF-UHFFFAOYSA-N
XLogP6.51
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.40
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate?
The IUPAC name of ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate (CID 123157865) is ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate.
What is the SMILES notation for ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate?
The canonical SMILES for ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate is CCOC(=O)C(C(Cc1cc(F)c(Br)cc1C)=NC(=O)OCc1ccccc1)=C(C)CC.
What is the InChIKey of ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate?
The InChIKey is UAAZWWQWRBABJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BrFNO4/c1-5-16(3)23(24(29)31-6-2)22(14-19-13-21(27)20(26)12-17(19)4)28-25(30)32-15-18-10-8-7-9-11-18/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate?
ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate has a molecular weight of 504.40 g/mol, XLogP of 6.51, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[C-[(4-bromo-5-fluoro-2-methylphenyl)methyl]-N-phenylmethoxycarbonylcarbonimidoyl]-3-methylpent-2-enoate is sourced from PubChem (CID 123157865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).