(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one

C24H27NO5 — CID 57409325

IUPAC(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H27NO5/c1-4-8-19(13-18-11-12-21(28-2)22(15-18)29-3)23(26)25-20(16-30-24(25)27)14-17-9-6-5-7-10-17/h4-7,9-12,15,19-20H,1,8,13-14,16H2,2-3H3/t19-,20-/m0/s1
InChIKeyXUVLIFFCYZIZGN-PMACEKPBSA-N
MW409.48 g/mol
LogP4.03
Rot. Bonds9

About (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 57409325) has the molecular formula C24H27NO5 and a molecular weight of 409.48 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID57409325
Molecular FormulaC24H27NO5
Molecular Weight409.48 g/mol
Exact Mass409.19
IUPAC Name(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C24H27NO5/c1-4-8-19(13-18-11-12-21(28-2)22(15-18)29-3)23(26)25-20(16-30-24(25)27)14-17-9-6-5-7-10-17/h4-7,9-12,15,19-20H,1,8,13-14,16H2,2-3H3/t19-,20-/m0/s1
InChIKeyXUVLIFFCYZIZGN-PMACEKPBSA-N
XLogP4.03
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-benzyl-3-[(2R)-2-[(3-methoxy-4-phenylmethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one
CID 134834760
benzyl 5-[(2S)-2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxybenzoate
CID 23553060
(4S)-4-benzyl-3-[(2S)-2-bromopent-4-enoyl]-1,3-oxazolidin-2-one
CID 14604020
tert-butyl (3R)-3-[(4S)-4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl]hex-5-enoate
CID 10981603
5-[2-(4-benzyl-2-oxo-1,3-oxazolidine-3-carbonyl)butyl]-2-methoxy-N-[[4-(trifluoromethyl)phenyl]methyl]benzamide
CID 18678028
3-benzyl-4-(4-benzyl-2-oxo-1,3-oxazolidin-3-yl)-4-oxobutanoic acid
CID 22397352
(4S)-4-benzyl-3-[2-(4-methoxy-3-phenylmethoxyphenyl)acetyl]-1,3-oxazolidin-2-one
CID 15180731
(4S)-3-[(2S)-2-azido-3-[3-[tert-butyl(dimethyl)silyl]oxy-4-methoxyphenyl]propanoyl]-4-benzyl-1,3-oxazolidin-2-one
CID 10768028
(4S)-4-benzyl-3-[(2R,3S)-3-hydroxy-3-(3-methoxy-4-phenylmethoxyphenyl)-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 11576507
tert-butyl (3R)-4-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-3-[(3-methoxyphenyl)methyl]-4-oxobutanoate
CID 51355179
(4S)-4-benzyl-3-[(Z)-1-hydroxy-3-(4-methoxy-3-phenylmethoxyphenyl)prop-1-enyl]-1,3-oxazolidin-2-one
CID 10026542
4-benzyl-3-[2-(4-methoxy-3-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 69145722

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one (CID 57409325) is (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one is C=CC[C@@H](Cc1ccc(OC)c(OC)c1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is XUVLIFFCYZIZGN-PMACEKPBSA-N. The full InChI is InChI=1S/C24H27NO5/c1-4-8-19(13-18-11-12-21(28-2)22(15-18)29-3)23(26)25-20(16-30-24(25)27)14-17-9-6-5-7-10-17/h4-7,9-12,15,19-20H,1,8,13-14,16H2,2-3H3/t19-,20-/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 409.48 g/mol, XLogP of 4.03, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S)-2-[(3,4-dimethoxyphenyl)methyl]pent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 57409325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).