[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride

C20H26ClNO4 — CID 69426610

IUPAC[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
SMILESCCO[C@@H](Cc1ccc(OCCCc2ccc([NH3+])cc2)cc1)C(=O)O.[Cl-]
InChIInChI=1S/C20H25NO4.ClH/c1-2-24-19(20(22)23)14-16-7-11-18(12-8-16)25-13-3-4-15-5-9-17(21)10-6-15;/h5-12,19H,2-4,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyDIGDJJZXAVLRPA-FYZYNONXSA-N
MW379.88 g/mol
LogP-0.39
Rot. Bonds10

About [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride

[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride (PubChem CID 69426610) has the molecular formula C20H26ClNO4 and a molecular weight of 379.88 g/mol. Its IUPAC name is [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride.

Molecular Properties

Compound Name[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
PubChem CID69426610
Molecular FormulaC20H26ClNO4
Molecular Weight379.88 g/mol
Exact Mass379.16
IUPAC Name[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
SMILESCCO[C@@H](Cc1ccc(OCCCc2ccc([NH3+])cc2)cc1)C(=O)O.[Cl-]
InChIInChI=1S/C20H25NO4.ClH/c1-2-24-19(20(22)23)14-16-7-11-18(12-8-16)25-13-3-4-15-5-9-17(21)10-6-15;/h5-12,19H,2-4,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1
InChIKeyDIGDJJZXAVLRPA-FYZYNONXSA-N
XLogP-0.39
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.88
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-(4-methoxyphenyl)propanoic acid
CID 11183680
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-4-(4-propylphenoxy)butanoic acid
CID 63075186
(2R)-2-ethoxy-3-[4-[2-(5-ethyl-2-pyridinyl)ethoxy]phenyl]propanoic acid
CID 67367096
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
2-ethoxy-3-[4-[2-[ethoxycarbonyl(3-phenoxypropyl)amino]ethoxy]phenyl]propanoic acid
CID 22230787
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
2-ethoxy-3-[4-[2-[ethoxycarbonyl(pentyl)amino]ethoxy]phenyl]propanoic acid
CID 22231377

Frequently Asked Questions

What is the IUPAC name of [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride?
The IUPAC name of [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride (CID 69426610) is [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride.
What is the SMILES notation for [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride?
The canonical SMILES for [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride is CCO[C@@H](Cc1ccc(OCCCc2ccc([NH3+])cc2)cc1)C(=O)O.[Cl-].
What is the InChIKey of [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride?
The InChIKey is DIGDJJZXAVLRPA-FYZYNONXSA-N. The full InChI is InChI=1S/C20H25NO4.ClH/c1-2-24-19(20(22)23)14-16-7-11-18(12-8-16)25-13-3-4-15-5-9-17(21)10-6-15;/h5-12,19H,2-4,13-14,21H2,1H3,(H,22,23);1H/t19-;/m0./s1.
What are the key properties of [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride?
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride has a molecular weight of 379.88 g/mol, XLogP of -0.39, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride is sourced from PubChem (CID 69426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).