sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid

C24H29NaO4 — CID 173226357

IUPACsodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid
SMILESCc1cc(CC/C=C(\CC(=O)OC(C)(C)C)C(=O)O)ccc1-c1ccccc1.[H-].[Na+]
InChIInChI=1S/C24H28O4.Na.H/c1-17-15-18(13-14-21(17)19-10-6-5-7-11-19)9-8-12-20(23(26)27)16-22(25)28-24(2,3)4;;/h5-7,10-15H,8-9,16H2,1-4H3,(H,26,27);;/q;+1;-1/b20-12+;;
InChIKeyXHQRZLSZXIPPFA-FPIMHUBQSA-N
MW404.48 g/mol
LogP2.45
Rot. Bonds7

About sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid

sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid (PubChem CID 173226357) has the molecular formula C24H29NaO4 and a molecular weight of 404.48 g/mol. Its IUPAC name is sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid.

Molecular Properties

Compound Namesodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid
PubChem CID173226357
Molecular FormulaC24H29NaO4
Molecular Weight404.48 g/mol
Exact Mass404.20
IUPAC Namesodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid
SMILESCc1cc(CC/C=C(\CC(=O)OC(C)(C)C)C(=O)O)ccc1-c1ccccc1.[H-].[Na+]
InChIInChI=1S/C24H28O4.Na.H/c1-17-15-18(13-14-21(17)19-10-6-5-7-11-19)9-8-12-20(23(26)27)16-22(25)28-24(2,3)4;;/h5-7,10-15H,8-9,16H2,1-4H3,(H,26,27);;/q;+1;-1/b20-12+;;
InChIKeyXHQRZLSZXIPPFA-FPIMHUBQSA-N
XLogP2.45
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2R)-1-hydroxy-3-(3-methyl-4-phenylphenyl)propan-2-yl]carbamate
CID 145184605
sodium;hydride;1-hydroxy-3-(3-methyl-4-phenylphenyl)propane-1-sulfonic acid
CID 173200450
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 59875732
tert-butyl 4-[4-(hydroxymethyl)-3-methylphenyl]butanoate
CID 158315004
tert-butyl (3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate;(3R)-3-[[(2S)-1-[(2-methoxy-1-phenylethyl)amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoic acid
CID 158556905
2-(2-methylphenyl)-4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]benzoic acid
CID 54076744
2-(3-methyl-4-phenylphenyl)acetic acid
CID 18793942
tert-butyl 3-[[3,3-dimethyl-1-oxo-1-(1-pyridin-3-ylethylamino)butan-2-yl]carbamoyl]-6-(3-methyl-4-phenylphenyl)hexanoate
CID 22950109
tert-butyl 3-[4-(4-methylpent-3-enyl)phenyl]propanoate
CID 57288346
N'-hydroxy-N-[1-[[methoxy(phenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]-2-[3-(3-methyl-4-phenylphenyl)propyl]butanediamide
CID 75002250
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
tert-butyl (3R)-3-[[(2S)-3,3-dimethyl-1-oxo-1-[[(1R)-1-phenylethyl]amino]butan-2-yl]carbamoyl]-6-(3-fluoro-4-phenylphenyl)hexanoate
CID 59875787

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid?
The IUPAC name of sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid (CID 173226357) is sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid.
What is the SMILES notation for sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid?
The canonical SMILES for sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid is Cc1cc(CC/C=C(\CC(=O)OC(C)(C)C)C(=O)O)ccc1-c1ccccc1.[H-].[Na+].
What is the InChIKey of sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid?
The InChIKey is XHQRZLSZXIPPFA-FPIMHUBQSA-N. The full InChI is InChI=1S/C24H28O4.Na.H/c1-17-15-18(13-14-21(17)19-10-6-5-7-11-19)9-8-12-20(23(26)27)16-22(25)28-24(2,3)4;;/h5-7,10-15H,8-9,16H2,1-4H3,(H,26,27);;/q;+1;-1/b20-12+;;.
What are the key properties of sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid?
sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid has a molecular weight of 404.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;(E)-5-(3-methyl-4-phenylphenyl)-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pent-2-enoic acid is sourced from PubChem (CID 173226357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).