4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid

C22H21ClN2O5 — CID 54233713

IUPAC4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid
SMILESCC1(C)CON(Cc2ccc(NC(=O)C=C(C(=O)O)c3ccccc3)cc2Cl)C1=O
InChIInChI=1S/C22H21ClN2O5/c1-22(2)13-30-25(21(22)29)12-15-8-9-16(10-18(15)23)24-19(26)11-17(20(27)28)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQLBFZKSWXHJOPD-UHFFFAOYSA-N
MW428.87 g/mol
LogP3.75
Rot. Bonds6

About 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid

4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid (PubChem CID 54233713) has the molecular formula C22H21ClN2O5 and a molecular weight of 428.87 g/mol. Its IUPAC name is 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid.

Molecular Properties

Compound Name4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid
PubChem CID54233713
Molecular FormulaC22H21ClN2O5
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid
SMILESCC1(C)CON(Cc2ccc(NC(=O)C=C(C(=O)O)c3ccccc3)cc2Cl)C1=O
InChIInChI=1S/C22H21ClN2O5/c1-22(2)13-30-25(21(22)29)12-15-8-9-16(10-18(15)23)24-19(26)11-17(20(27)28)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,26)(H,27,28)
InChIKeyQLBFZKSWXHJOPD-UHFFFAOYSA-N
XLogP3.75
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid?
The IUPAC name of 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid (CID 54233713) is 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid.
What is the SMILES notation for 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid?
The canonical SMILES for 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid is CC1(C)CON(Cc2ccc(NC(=O)C=C(C(=O)O)c3ccccc3)cc2Cl)C1=O.
What is the InChIKey of 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid?
The InChIKey is QLBFZKSWXHJOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5/c1-22(2)13-30-25(21(22)29)12-15-8-9-16(10-18(15)23)24-19(26)11-17(20(27)28)14-6-4-3-5-7-14/h3-11H,12-13H2,1-2H3,(H,24,26)(H,27,28).
What are the key properties of 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid?
4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid has a molecular weight of 428.87 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(4,4-dimethyl-3-oxo-1,2-oxazolidin-2-yl)methyl]anilino]-4-oxo-2-phenylbut-2-enoic acid is sourced from PubChem (CID 54233713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).