3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid

C17H16BrNO7 — CID 168632161

IUPAC3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)COC1
InChIInChI=1S/C17H16BrNO7/c1-24-16(22)12-8-26-9-19(15(12)17(23)25-2)13-7-11(18)5-3-10(13)4-6-14(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyNTFSQGVLSDAFMA-UHFFFAOYSA-N
MW426.22 g/mol
LogP1.94
Rot. Bonds5

About 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid

3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid (PubChem CID 168632161) has the molecular formula C17H16BrNO7 and a molecular weight of 426.22 g/mol. Its IUPAC name is 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid
PubChem CID168632161
Molecular FormulaC17H16BrNO7
Molecular Weight426.22 g/mol
Exact Mass425.01
IUPAC Name3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)COC1
InChIInChI=1S/C17H16BrNO7/c1-24-16(22)12-8-26-9-19(15(12)17(23)25-2)13-7-11(18)5-3-10(13)4-6-14(20)21/h3-7H,8-9H2,1-2H3,(H,20,21)
InChIKeyNTFSQGVLSDAFMA-UHFFFAOYSA-N
XLogP1.94
TPSA102.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.22
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromobenzoic acid
CID 168631416
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-5-bromobenzoic acid
CID 168636087
3-[3-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]phenyl]prop-2-enoic acid
CID 168633227
dimethyl 3-[5-bromo-2-(3-chloropropanoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635675
dimethyl 3-(3-bromo-2,4,5-trifluorophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631972
dimethyl 3-(2-bromo-4-methylphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168600799
dimethyl 3-(5-acetyl-2-bromophenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635804
dimethyl 3-(2-bromo-4,5-dimethoxyphenyl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632534
dimethyl 3-[2-(4-bromobenzoyl)phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168631719
dimethyl 3-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168635733
3-[2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-4-bromophenyl]prop-2-enoic acid
CID 168646680
2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]benzoic acid
CID 168601308

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid (CID 168632161) is 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid is COC(=O)C1=C(C(=O)OC)N(c2cc(Br)ccc2C=CC(=O)O)COC1.
What is the InChIKey of 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid?
The InChIKey is NTFSQGVLSDAFMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO7/c1-24-16(22)12-8-26-9-19(15(12)17(23)25-2)13-7-11(18)5-3-10(13)4-6-14(20)21/h3-7H,8-9H2,1-2H3,(H,20,21).
What are the key properties of 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid?
3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid has a molecular weight of 426.22 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4,5-bis(methoxycarbonyl)-2,6-dihydro-1,3-oxazin-3-yl]-4-bromophenyl]prop-2-enoic acid is sourced from PubChem (CID 168632161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).