sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride

C25H23ClNNaO3 — CID 172999566

IUPACsodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
SMILESCC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C25H22ClNO3.Na.H/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21;;/h3-15,17,23-24H,1-2H3;;/q;+1;-1/t23-,24+;;/m1../s1
InChIKeyYOCBPVNBOZMGHZ-WCJQCITJSA-N
MW443.91 g/mol
LogP3.80
Rot. Bonds7

About sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride

sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride (PubChem CID 172999566) has the molecular formula C25H23ClNNaO3 and a molecular weight of 443.91 g/mol. Its IUPAC name is sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride.

Molecular Properties

Compound Namesodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
PubChem CID172999566
Molecular FormulaC25H23ClNNaO3
Molecular Weight443.91 g/mol
Exact Mass443.13
IUPAC Namesodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride
SMILESCC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.[H-].[Na+]
InChIInChI=1S/C25H22ClNO3.Na.H/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21;;/h3-15,17,23-24H,1-2H3;;/q;+1;-1/t23-,24+;;/m1../s1
InChIKeyYOCBPVNBOZMGHZ-WCJQCITJSA-N
XLogP3.80
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.91
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-phenoxyphenyl)but-2-ynyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54172773
[cyano-[3-(2,2-dichloroethenoxy)phenyl]methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 54275261
[cyano-[3-[(1E,3Z)-hexa-1,3,5-trienoxy]phenyl]methyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 90394362
1-(3-phenoxyphenyl)pent-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 54320640
[cyano-(3-phenoxyphenyl)methyl] 2-[4-(difluoromethoxy)-3-methoxyphenyl]-3-methylbutanoate
CID 57080274
[(1S)-2-aminooxy-1-(3-phenoxyphenyl)ethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 169451341
[cyano-(3-phenoxyphenyl)methyl] 2-propan-2-ylpentanoate
CID 71386879
[cyano-(3-phenoxyphenyl)methyl] 3-methyl-2-(propan-2-yloxymethyl)butanoate
CID 12874290
[cyano-(3-phenoxyphenyl)methyl] 5,5-dichloro-2-(cyclobuten-1-yl)-3-methylpent-4-enoate
CID 20568944
[(3-anilinophenyl)-cyanomethyl] 2-(3-chlorophenyl)-3-methylbutanoate
CID 13106591
[2-chloro-1-[3-(4-chlorophenoxy)phenyl]but-2-enyl] 2-(4-chlorophenyl)-3-methylbutanoate
CID 54135316
[cyano-(3-phenoxyphenyl)methyl] ethyl carbonate
CID 13307555

Frequently Asked Questions

What is the IUPAC name of sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride?
The IUPAC name of sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride (CID 172999566) is sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride.
What is the SMILES notation for sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride?
The canonical SMILES for sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride is CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1.[H-].[Na+].
What is the InChIKey of sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride?
The InChIKey is YOCBPVNBOZMGHZ-WCJQCITJSA-N. The full InChI is InChI=1S/C25H22ClNO3.Na.H/c1-17(2)24(18-11-13-20(26)14-12-18)25(28)30-23(16-27)19-7-6-10-22(15-19)29-21-8-4-3-5-9-21;;/h3-15,17,23-24H,1-2H3;;/q;+1;-1/t23-,24+;;/m1../s1.
What are the key properties of sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride?
sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride has a molecular weight of 443.91 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;[(S)-cyano-(3-phenoxyphenyl)methyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate;hydride is sourced from PubChem (CID 172999566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).