(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde

C62H70F2N2O9Si — CID 158224184

IUPAC(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.Cc1ccc(/C=C(\F)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.Cc1ccc(/C=C(\F)C(=O)O)cc1.Cc1ccc(C=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C20H18FNO3.C13H23NOSi.C11H12O2.C10H9FO2.C8H8O/c1-14-7-9-16(10-8-14)12-18(21)19(23)22-17(13-25-20(22)24)11-15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7-2-4-8(5-3-7)6-9(11)10(12)13;1-7-2-4-8(6-9)5-3-7/h2-10,12,17H,11,13H2,1H3;5-9H,10-12H2,1-4H3;1-5,10H,6-8H2;2-6H,1H3,(H,12,13);2-6H,1H3/b18-12-;;;9-6-;/t17-;;10-;;/m1.0../s1
InChIKeyGDPGWWULVRFKKU-AZNUKLTHSA-N
MW1053.33 g/mol
LogP12.86
Rot. Bonds15

About (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde

(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde (PubChem CID 158224184) has the molecular formula C62H70F2N2O9Si and a molecular weight of 1053.33 g/mol. Its IUPAC name is (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde.

Molecular Properties

Compound Name(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde
PubChem CID158224184
Molecular FormulaC62H70F2N2O9Si
Molecular Weight1053.33 g/mol
Exact Mass1052.48
IUPAC Name(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde
SMILESCOCN(Cc1ccccc1)C[Si](C)(C)C.Cc1ccc(/C=C(\F)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.Cc1ccc(/C=C(\F)C(=O)O)cc1.Cc1ccc(C=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1
InChIInChI=1S/C20H18FNO3.C13H23NOSi.C11H12O2.C10H9FO2.C8H8O/c1-14-7-9-16(10-8-14)12-18(21)19(23)22-17(13-25-20(22)24)11-15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7-2-4-8(5-3-7)6-9(11)10(12)13;1-7-2-4-8(6-9)5-3-7/h2-10,12,17H,11,13H2,1H3;5-9H,10-12H2,1-4H3;1-5,10H,6-8H2;2-6H,1H3,(H,12,13);2-6H,1H3/b18-12-;;;9-6-;/t17-;;10-;;/m1.0../s1
InChIKeyGDPGWWULVRFKKU-AZNUKLTHSA-N
XLogP12.86
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001053.33
LogP ≤ 512.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde with MolForge

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Related Compounds

(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 118550949
(4R)-4-benzyl-3-[(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carbonyl]-1,3-oxazolidin-2-one;(4R)-4-benzyl-3-[(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(3R,4R)-1-tert-butyl-4-(2,4-difluorophenyl)-3-fluoropyrrolidine-3-carboxylic acid;2,4-difluorobenzaldehyde;(Z)-3-(2,4-difluorophenyl)-2-fluoroprop-2-enoic acid;N-ethyl-2-methyl-N-(trimethylsilylmethyl)propan-2-amine
CID 161323174
4-benzyl-3-[2-(4-methylphenyl)acetyl]-1,3-oxazolidin-2-one
CID 72957232
(4R)-3-[(3R,4S)-1-benzyl-3-fluoro-4-(5-fluoro-2-pyridinyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one;ethyl (Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoate;(Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoic acid;(4R)-3-[(Z)-2-fluoro-3-(5-fluoro-2-pyridinyl)prop-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;(4R)-4-phenyl-1,3-oxazolidin-2-one
CID 158534898
(4R)-4-benzyl-3-[(E)-1-hydroxyprop-1-enyl]-1,3-oxazolidin-2-one
CID 100990536
(4S)-4-benzyl-3-[(E)-3-(3-methylimidazol-4-yl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 171755865
(4S)-4-benzyl-3-(2-methylprop-2-enoyl)-1,3-oxazolidin-2-one
CID 10421971
(4R)-4-benzyl-3-[(E)-2-[(1S)-1-hydroxyethyl]but-2-enoyl]-1,3-oxazolidin-2-one
CID 123710125
1,6-bis[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]hexane-1,6-dione
CID 92642348
(4R)-4-benzyl-3-(2-benzylbut-2-enoyl)-1,3-oxazolidin-2-one
CID 91236625
(4S)-3-acetyl-4-benzyl-1,3-oxazolidin-2-one
CID 735929
4-benzyl-3-[(E)-but-2-enoyl]-1,3-oxazolidin-2-one
CID 6383358

Frequently Asked Questions

What is the IUPAC name of (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde?
The IUPAC name of (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde (CID 158224184) is (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde.
What is the SMILES notation for (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde?
The canonical SMILES for (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde is COCN(Cc1ccccc1)C[Si](C)(C)C.Cc1ccc(/C=C(\F)C(=O)N2C(=O)OC[C@H]2Cc2ccccc2)cc1.Cc1ccc(/C=C(\F)C(=O)O)cc1.Cc1ccc(C=O)cc1.O=C1C[C@H](Cc2ccccc2)CO1.
What is the InChIKey of (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde?
The InChIKey is GDPGWWULVRFKKU-AZNUKLTHSA-N. The full InChI is InChI=1S/C20H18FNO3.C13H23NOSi.C11H12O2.C10H9FO2.C8H8O/c1-14-7-9-16(10-8-14)12-18(21)19(23)22-17(13-25-20(22)24)11-15-5-3-2-4-6-15;1-15-11-14(12-16(2,3)4)10-13-8-6-5-7-9-13;12-11-7-10(8-13-11)6-9-4-2-1-3-5-9;1-7-2-4-8(5-3-7)6-9(11)10(12)13;1-7-2-4-8(6-9)5-3-7/h2-10,12,17H,11,13H2,1H3;5-9H,10-12H2,1-4H3;1-5,10H,6-8H2;2-6H,1H3,(H,12,13);2-6H,1H3/b18-12-;;;9-6-;/t17-;;10-;;/m1.0../s1.
What are the key properties of (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde?
(4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde has a molecular weight of 1053.33 g/mol, XLogP of 12.86, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-benzyl-3-[(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one;(4S)-4-benzyloxolan-2-one;(Z)-2-fluoro-3-(4-methylphenyl)prop-2-enoic acid;N-(methoxymethyl)-1-phenyl-N-(trimethylsilylmethyl)methanamine;4-methylbenzaldehyde is sourced from PubChem (CID 158224184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).