sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate

C16H13Cl2NaO3 — CID 70629345

IUPACsodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(OCc2cccc(Cl)c2)cc1Cl.[Na+]
InChIInChI=1S/C16H14Cl2O3.Na/c17-13-3-1-2-11(8-13)10-21-14-6-4-12(15(18)9-14)5-7-16(19)20;/h1-4,6,8-9H,5,7,10H2,(H,19,20);/q;+1/p-1
InChIKeyFZYKRISWBPOWKS-UHFFFAOYSA-M
MW347.17 g/mol
LogP0.26
Rot. Bonds6

About sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate

sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate (PubChem CID 70629345) has the molecular formula C16H13Cl2NaO3 and a molecular weight of 347.17 g/mol. Its IUPAC name is sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate
PubChem CID70629345
Molecular FormulaC16H13Cl2NaO3
Molecular Weight347.17 g/mol
Exact Mass346.01
IUPAC Namesodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate
SMILESO=C([O-])CCc1ccc(OCc2cccc(Cl)c2)cc1Cl.[Na+]
InChIInChI=1S/C16H14Cl2O3.Na/c17-13-3-1-2-11(8-13)10-21-14-6-4-12(15(18)9-14)5-7-16(19)20;/h1-4,6,8-9H,5,7,10H2,(H,19,20);/q;+1/p-1
InChIKeyFZYKRISWBPOWKS-UHFFFAOYSA-M
XLogP0.26
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.17
LogP ≤ 50.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3-chlorophenyl)propanoate
CID 6946708
2,5-bis[(3-chlorophenyl)methoxy]phenol
CID 139941886
2-(2-chloro-4-phenylmethoxyphenyl)acetic acid
CID 4241746
2-amino-5-[(3-chlorophenyl)methoxy]benzoic acid
CID 65125909
(2S)-1-[[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]methyl]pyrrolidine-2-carboxamide
CID 11234325
[3-[(3-chlorophenyl)methoxy]phenyl]methanol
CID 28562037
5-[(3-chlorophenyl)methoxy]-2-methylbenzoic acid
CID 59760044
2-[2-chloro-4-(3-phenylmethoxyphenyl)phenyl]acetic acid
CID 176516199
5-chloro-2-[(3-chlorophenyl)methoxy]benzoate
CID 7023057
3-chloro-4-[(3-chlorophenyl)methoxy]benzoate
CID 8707027
bis[(3-chlorophenyl)methyl] carbonate
CID 44719399
(2-chloro-4-phenylmethoxyphenyl)methylcarbamic acid
CID 90281986

Frequently Asked Questions

What is the IUPAC name of sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate?
The IUPAC name of sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate (CID 70629345) is sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate.
What is the SMILES notation for sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate?
The canonical SMILES for sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate is O=C([O-])CCc1ccc(OCc2cccc(Cl)c2)cc1Cl.[Na+].
What is the InChIKey of sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate?
The InChIKey is FZYKRISWBPOWKS-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H14Cl2O3.Na/c17-13-3-1-2-11(8-13)10-21-14-6-4-12(15(18)9-14)5-7-16(19)20;/h1-4,6,8-9H,5,7,10H2,(H,19,20);/q;+1/p-1.
What are the key properties of sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate?
sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate has a molecular weight of 347.17 g/mol, XLogP of 0.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate is sourced from PubChem (CID 70629345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).