2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride

C22H36Cl2O3 — CID 70523873

IUPAC2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
SMILESCCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)O.Cl
InChIInChI=1S/C22H35ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25;/h15-17H,2-14,18H2,1H3,(H,24,25);1H
InChIKeyWXNDYTZEDDJDPR-UHFFFAOYSA-N
MW419.43 g/mol
LogP7.47
Rot. Bonds16

About 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride

2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride (PubChem CID 70523873) has the molecular formula C22H36Cl2O3 and a molecular weight of 419.43 g/mol. Its IUPAC name is 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride.

Molecular Properties

Compound Name2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
PubChem CID70523873
Molecular FormulaC22H36Cl2O3
Molecular Weight419.43 g/mol
Exact Mass418.20
IUPAC Name2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride
SMILESCCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)O.Cl
InChIInChI=1S/C22H35ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25;/h15-17H,2-14,18H2,1H3,(H,24,25);1H
InChIKeyWXNDYTZEDDJDPR-UHFFFAOYSA-N
XLogP7.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.43
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(2-dodecylphenoxy)acetic acid
CID 572415
2-[4-chloro-2-[(pentylamino)methyl]phenoxy]acetamide;hydrochloride
CID 17054022
5-(5-chloro-2-methoxyphenyl)pentanoic acid
CID 93186212
2-(4-heptyl-2-methoxyphenoxy)acetic acid
CID 154352108
2-[4-chloro-2-[(propan-2-ylamino)methyl]phenoxy]acetic acid
CID 102535929
2-[4-chloro-2-[(4-chloro-2-hydroxyphenyl)methyl]phenoxy]acetic acid
CID 69118840
2-(2,4-dichlorophenoxy)acetic acid;octan-2-yl nitrite
CID 174751806
2-[2-(aminomethyl)-4-chlorophenoxy]-N-butylacetamide
CID 54956381
sodium 2-(2,4-dichlorophenoxy)acetic acid
CID 91996937
tris(2-(2,4-dichlorophenoxy)acetic acid);samarium
CID 164580360
2-(2,4-dichlorophenoxy)-N-octylacetamide
CID 4555196
2-[4-chloro-2-[(cyclopropylamino)methyl]phenoxy]acetic acid
CID 102535926

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride?
The IUPAC name of 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride (CID 70523873) is 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride.
What is the SMILES notation for 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride?
The canonical SMILES for 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride is CCCCCCCCCCCCCCc1cc(Cl)ccc1OCC(=O)O.Cl.
What is the InChIKey of 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride?
The InChIKey is WXNDYTZEDDJDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35ClO3.ClH/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-19-17-20(23)15-16-21(19)26-18-22(24)25;/h15-17H,2-14,18H2,1H3,(H,24,25);1H.
What are the key properties of 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride?
2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride has a molecular weight of 419.43 g/mol, XLogP of 7.47, 16 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-tetradecylphenoxy)acetic acid;hydrochloride is sourced from PubChem (CID 70523873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).