sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate

C24H30ClNaO3 — CID 142923411

IUPACsodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate
SMILESCCC(CC)(c1ccc(C(=O)[O-])cc1)c1ccc(OCCC(C)(C)C)c(Cl)c1.[Na+]
InChIInChI=1S/C24H31ClO3.Na/c1-6-24(7-2,18-10-8-17(9-11-18)22(26)27)19-12-13-21(20(25)16-19)28-15-14-23(3,4)5;/h8-13,16H,6-7,14-15H2,1-5H3,(H,26,27);/q;+1/p-1
InChIKeyDPJZEJGAZRTIBP-UHFFFAOYSA-M
MW424.94 g/mol
LogP2.63
Rot. Bonds8

About sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate

sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate (PubChem CID 142923411) has the molecular formula C24H30ClNaO3 and a molecular weight of 424.94 g/mol. Its IUPAC name is sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate
PubChem CID142923411
Molecular FormulaC24H30ClNaO3
Molecular Weight424.94 g/mol
Exact Mass424.18
IUPAC Namesodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate
SMILESCCC(CC)(c1ccc(C(=O)[O-])cc1)c1ccc(OCCC(C)(C)C)c(Cl)c1.[Na+]
InChIInChI=1S/C24H31ClO3.Na/c1-6-24(7-2,18-10-8-17(9-11-18)22(26)27)19-12-13-21(20(25)16-19)28-15-14-23(3,4)5;/h8-13,16H,6-7,14-15H2,1-5H3,(H,26,27);/q;+1/p-1
InChIKeyDPJZEJGAZRTIBP-UHFFFAOYSA-M
XLogP2.63
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.94
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[3-[3-chloro-4-(2-hydroxy-3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoic acid
CID 10387333
3-chloro-4-ethoxybenzoate
CID 6927202
1-[3-chloro-4-(4,4-dimethylpentoxy)phenyl]ethanone
CID 114209497
3-chloro-4-(3,3-dimethylbutoxy)benzenesulfonamide
CID 61481232
7-[4-[3-[4-(3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-N-hydroxyheptanamide
CID 134426097
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 133245895
[4-[3-[3-chloro-4-(3,3-dimethyl-2-oxobutoxy)phenyl]pentan-3-yl]phenyl] methanesulfonate
CID 11476861
3-amino-4-(3,3-dimethylbutoxy)benzoic acid
CID 54957786
2-(3-chloro-4-ethoxyphenyl)propan-2-ol
CID 116963403
3-chloro-4-dodecoxybenzoic acid;hydrochloride
CID 67895180
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705
2-chloro-4-(2-methylheptan-2-yl)-1-pentoxybenzene
CID 54425334

Frequently Asked Questions

What is the IUPAC name of sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate?
The IUPAC name of sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate (CID 142923411) is sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate.
What is the SMILES notation for sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate?
The canonical SMILES for sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate is CCC(CC)(c1ccc(C(=O)[O-])cc1)c1ccc(OCCC(C)(C)C)c(Cl)c1.[Na+].
What is the InChIKey of sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate?
The InChIKey is DPJZEJGAZRTIBP-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H31ClO3.Na/c1-6-24(7-2,18-10-8-17(9-11-18)22(26)27)19-12-13-21(20(25)16-19)28-15-14-23(3,4)5;/h8-13,16H,6-7,14-15H2,1-5H3,(H,26,27);/q;+1/p-1.
What are the key properties of sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate?
sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate has a molecular weight of 424.94 g/mol, XLogP of 2.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[3-[3-chloro-4-(3,3-dimethylbutoxy)phenyl]pentan-3-yl]benzoate is sourced from PubChem (CID 142923411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).