sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate

C21H24FNaO3 — CID 42603098

IUPACsodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
SMILESCCC(CC)COc1ccc(C(CC(=O)[O-])c2ccc(F)cc2)cc1.[Na+]
InChIInChI=1S/C21H25FO3.Na/c1-3-15(4-2)14-25-19-11-7-17(8-12-19)20(13-21(23)24)16-5-9-18(22)10-6-16;/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyKIHKDEXQXXXNIA-UHFFFAOYSA-M
MW366.41 g/mol
LogP0.92
Rot. Bonds9

About sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate

sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate (PubChem CID 42603098) has the molecular formula C21H24FNaO3 and a molecular weight of 366.41 g/mol. Its IUPAC name is sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namesodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
PubChem CID42603098
Molecular FormulaC21H24FNaO3
Molecular Weight366.41 g/mol
Exact Mass366.16
IUPAC Namesodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate
SMILESCCC(CC)COc1ccc(C(CC(=O)[O-])c2ccc(F)cc2)cc1.[Na+]
InChIInChI=1S/C21H25FO3.Na/c1-3-15(4-2)14-25-19-11-7-17(8-12-19)20(13-21(23)24)16-5-9-18(22)10-6-16;/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,24);/q;+1/p-1
InChIKeyKIHKDEXQXXXNIA-UHFFFAOYSA-M
XLogP0.92
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(4-fluorophenyl)-3-(4-methoxyphenyl)propanoate
CID 2038667
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917
2-[4-(2-ethylbutoxy)phenyl]sulfonylacetic acid
CID 18416698
4-(4-fluorophenoxy)-3-hydroxybutanoic acid
CID 22564574
3-[(4-fluorophenoxy)methyl]-4-methylpentanoic acid
CID 112508529
ethane;[4-(2-ethylbutoxy)phenyl]-phenylmethanone
CID 143798927
2-fluoro-3-(4-fluorophenoxy)propanoic acid
CID 105454089
(3S)-3-[(4-fluorophenyl)sulfonylamino]-3-(4-propoxyphenyl)propanoate
CID 7323445
(3R)-3-(4-fluorophenyl)-3-(furan-2-yl)propanoate
CID 6935403
3,3-bis[4-(2-iodopropanoyloxy)phenyl]propanoate
CID 155784810
(3S)-3-azaniumyl-3-(4-butoxyphenyl)propanoate
CID 2266359
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863

Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate?
The IUPAC name of sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate (CID 42603098) is sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate is CCC(CC)COc1ccc(C(CC(=O)[O-])c2ccc(F)cc2)cc1.[Na+].
What is the InChIKey of sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate?
The InChIKey is KIHKDEXQXXXNIA-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H25FO3.Na/c1-3-15(4-2)14-25-19-11-7-17(8-12-19)20(13-21(23)24)16-5-9-18(22)10-6-16;/h5-12,15,20H,3-4,13-14H2,1-2H3,(H,23,24);/q;+1/p-1.
What are the key properties of sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate?
sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate has a molecular weight of 366.41 g/mol, XLogP of 0.92, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(2-ethylbutoxy)phenyl]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 42603098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).