sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate

C18H24ClN2NaO4 — CID 45126639

IUPACsodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate
SMILESCC(C)CCC(C(=O)[O-])C(C)CC(=O)NNC(=O)c1ccccc1Cl.[Na+]
InChIInChI=1S/C18H25ClN2O4.Na/c1-11(2)8-9-13(18(24)25)12(3)10-16(22)20-21-17(23)14-6-4-5-7-15(14)19;/h4-7,11-13H,8-10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyLNABRRMETNMROT-UHFFFAOYSA-M
MW390.84 g/mol
LogP-1.07
Rot. Bonds8

About sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate

sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate (PubChem CID 45126639) has the molecular formula C18H24ClN2NaO4 and a molecular weight of 390.84 g/mol. Its IUPAC name is sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate.

Molecular Properties

Compound Namesodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate
PubChem CID45126639
Molecular FormulaC18H24ClN2NaO4
Molecular Weight390.84 g/mol
Exact Mass390.13
IUPAC Namesodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate
SMILESCC(C)CCC(C(=O)[O-])C(C)CC(=O)NNC(=O)c1ccccc1Cl.[Na+]
InChIInChI=1S/C18H25ClN2O4.Na/c1-11(2)8-9-13(18(24)25)12(3)10-16(22)20-21-17(23)14-6-4-5-7-15(14)19;/h4-7,11-13H,8-10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1
InChIKeyLNABRRMETNMROT-UHFFFAOYSA-M
XLogP-1.07
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.84
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(5-methylhexan-2-yl)benzamide
CID 78789541
2-chloro-N-(3-methylbutyl)benzamide
CID 669760
methyl 4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutanoate
CID 4511035
(2S)-5-methyl-2-[(2R)-4-oxo-4-(2-phenylhydrazinyl)butan-2-yl]hexanoic acid
CID 7453083
(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
2-chloro-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4927887
2-chloro-N'-[2-(2,6-dichlorophenyl)acetyl]benzohydrazide
CID 35929309
N'-(3-methylbutanoyl)naphthalene-1-carbohydrazide
CID 18121246
N'-[2-(2-chlorophenyl)acetyl]-3-methylbutanehydrazide
CID 24543034
2-chloro-N-[(2S)-1-[2-(2-chlorobenzoyl)hydrazinyl]-1-oxopropan-2-yl]benzamide
CID 2712046
N'-(2-chlorobenzoyl)-2-propan-2-ylsulfanylbenzohydrazide
CID 51148209
N'-(3-methylbutanoyl)-2-(trifluoromethyl)benzohydrazide
CID 39951306

Frequently Asked Questions

What is the IUPAC name of sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate?
The IUPAC name of sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate (CID 45126639) is sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate.
What is the SMILES notation for sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate?
The canonical SMILES for sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate is CC(C)CCC(C(=O)[O-])C(C)CC(=O)NNC(=O)c1ccccc1Cl.[Na+].
What is the InChIKey of sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate?
The InChIKey is LNABRRMETNMROT-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H25ClN2O4.Na/c1-11(2)8-9-13(18(24)25)12(3)10-16(22)20-21-17(23)14-6-4-5-7-15(14)19;/h4-7,11-13H,8-10H2,1-3H3,(H,20,22)(H,21,23)(H,24,25);/q;+1/p-1.
What are the key properties of sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate?
sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate has a molecular weight of 390.84 g/mol, XLogP of -1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-[4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobutan-2-yl]-5-methylhexanoate is sourced from PubChem (CID 45126639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).