(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

C18H23NO6 — CID 11314073

IUPAC(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-11(2)13-10-25-18(21)19(13)16(20)7-6-12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9,11,13H,10H2,1-5H3/b7-6+/t13-/m1/s1
InChIKeyYDNSOBHFCRJAQY-KTRBRXNASA-N
MW349.38 g/mol
LogP2.73
Rot. Bonds6

About (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11314073) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID11314073
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
SMILESCOc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2C(C)C)cc(OC)c1OC
InChIInChI=1S/C18H23NO6/c1-11(2)13-10-25-18(21)19(13)16(20)7-6-12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9,11,13H,10H2,1-5H3/b7-6+/t13-/m1/s1
InChIKeyYDNSOBHFCRJAQY-KTRBRXNASA-N
XLogP2.73
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-propan-2-yl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;(4R)-4-propan-2-yl-3-[2-(3,4,5-trimethoxyphenyl)acetyl]-1,3-oxazolidin-2-one;(4R)-4-propan-2-yl-3-[(2R)-2-(3,4,5-trimethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one;(4S)-4-propan-2-yl-3-[(2S)-2-(3,4,5-trimethoxyphenyl)propanoyl]-1,3-oxazolidin-2-one;2-(3,4,5-trimethoxyphenyl)acetic acid
CID 158074928
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
3-(3,4,5-trimethoxyphenyl)-1-[6-[3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,6-diazecan-1-yl]prop-2-en-1-one
CID 162851522
(E)-1-piperidin-1-yl-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 1051540
3-[1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]pyrrolidin-3-yl]-1,3-oxazolidine-2,4-dione
CID 117054364
(8-methyl-8-azabicyclo[3.2.1]octan-3-yl) 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 73188470
(E)-1-[(1R)-6,7-dimethoxy-1-methyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 7097303
1-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]piperidin-2-one
CID 689050
(E)-1-(4-methylsulfonylpiperidin-1-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 90585187
(E)-N-[(1R)-1-cyclopropylethyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8855453
[6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 22255697
[(6S,7R)-6-hydroxy-8-methyl-7-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 58582889

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one (CID 11314073) is (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is COc1cc(/C=C/C(=O)N2C(=O)OC[C@@H]2C(C)C)cc(OC)c1OC.
What is the InChIKey of (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is YDNSOBHFCRJAQY-KTRBRXNASA-N. The full InChI is InChI=1S/C18H23NO6/c1-11(2)13-10-25-18(21)19(13)16(20)7-6-12-8-14(22-3)17(24-5)15(9-12)23-4/h6-9,11,13H,10H2,1-5H3/b7-6+/t13-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 349.38 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11314073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).