ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate

C24H25NO6 — CID 40557639

IUPACethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1c(C)cc(OC)cc1C)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-5-30-23(27)20(13-19-15(2)11-18(29-4)12-16(19)3)22(26)25-21(14-31-24(25)28)17-9-7-6-8-10-17/h6-13,21H,5,14H2,1-4H3/b20-13-/t21-/m0/s1
InChIKeyDRQGVVAGIAZOLZ-MSTPFNHUSA-N
MW423.47 g/mol
LogP3.98
Rot. Bonds6

About ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate

ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate (PubChem CID 40557639) has the molecular formula C24H25NO6 and a molecular weight of 423.47 g/mol. Its IUPAC name is ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate
PubChem CID40557639
Molecular FormulaC24H25NO6
Molecular Weight423.47 g/mol
Exact Mass423.17
IUPAC Nameethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate
SMILESCCOC(=O)/C(=C\c1c(C)cc(OC)cc1C)C(=O)N1C(=O)OC[C@H]1c1ccccc1
InChIInChI=1S/C24H25NO6/c1-5-30-23(27)20(13-19-15(2)11-18(29-4)12-16(19)3)22(26)25-21(14-31-24(25)28)17-9-7-6-8-10-17/h6-13,21H,5,14H2,1-4H3/b20-13-/t21-/m0/s1
InChIKeyDRQGVVAGIAZOLZ-MSTPFNHUSA-N
XLogP3.98
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 6293644
(4S)-3-[(2S,3S)-2-bromo-3-(4-methoxy-2-methylphenyl)butanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 10961002
(4S)-3-[(3S)-3-(4-methoxy-2-methylphenyl)-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102004114
(4S)-4-phenyl-3-[4,4,4-trifluoro-3-(4-methoxyphenyl)butanoyl]-1,3-oxazolidin-2-one
CID 15472864
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
(4R)-3-[3-(3-methoxyphenyl)pent-4-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 15314141
(4R)-3-[(E)-3-methylpent-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101113986
methyl (E)-4-[2,3-dioxo-3-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]propoxy]but-2-enoate
CID 25140666
(4S)-3-[(E)-hex-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 101031105
(Z)-3-[(5R)-2,3-dioxo-5-phenylmorpholin-4-yl]-1-ethoxy-1-hydroxy-3-oxoprop-1-ene-2-diazonium
CID 11759333
3-[3-[2-(1,3-dioxolan-2-yl)-4-methoxyphenyl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 70944339
ethyl (E,2Z)-4-methyl-3-oxo-5-phenyl-2-[(2,4,6-trimethoxyphenyl)methylidene]pent-4-enoate
CID 16724616

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate?
The IUPAC name of ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate (CID 40557639) is ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate is CCOC(=O)/C(=C\c1c(C)cc(OC)cc1C)C(=O)N1C(=O)OC[C@H]1c1ccccc1.
What is the InChIKey of ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate?
The InChIKey is DRQGVVAGIAZOLZ-MSTPFNHUSA-N. The full InChI is InChI=1S/C24H25NO6/c1-5-30-23(27)20(13-19-15(2)11-18(29-4)12-16(19)3)22(26)25-21(14-31-24(25)28)17-9-7-6-8-10-17/h6-13,21H,5,14H2,1-4H3/b20-13-/t21-/m0/s1.
What are the key properties of ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate?
ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate has a molecular weight of 423.47 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-3-(4-methoxy-2,6-dimethylphenyl)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]prop-2-enoate is sourced from PubChem (CID 40557639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).