2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid

C25H25NO4S — CID 142159585

IUPAC2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(2,24(27)28)18-12-14-19(15-13-18)29-17-16-26-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)26/h4-15H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyRWLQPDKQUWJXEX-UHFFFAOYSA-N
MW435.55 g/mol
LogP5.70
Rot. Bonds8

About 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid

2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid (PubChem CID 142159585) has the molecular formula C25H25NO4S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid
PubChem CID142159585
Molecular FormulaC25H25NO4S
Molecular Weight435.55 g/mol
Exact Mass435.15
IUPAC Name2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1
InChIInChI=1S/C25H25NO4S/c1-3-30-25(2,24(27)28)18-12-14-19(15-13-18)29-17-16-26-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)26/h4-15H,3,16-17H2,1-2H3,(H,27,28)
InChIKeyRWLQPDKQUWJXEX-UHFFFAOYSA-N
XLogP5.70
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.55
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

2-butoxy-2-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
CID 70299031
2-ethoxy-2-(4-ethoxyphenyl)propanoic acid
CID 114990539
2-[4-[2-(2,3-dihydro-1,4-benzothiazin-4-yl)ethoxy]phenyl]-2-ethoxypropanamide
CID 139909373
2-ethoxy-2-[4-(2-pyrido[3,4-b]indol-9-ylethoxy)phenyl]propanoic acid
CID 70208431
ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
(2S)-1-[(5-amino-5-carboxypentyl)azaniumyl]oxy-2-ethoxy-3-[4-(2-phenothiazin-10-ylethoxy)phenyl]propan-1-olate
CID 59054845
2-(aminosulfinimidoyl)-5-(2-phenothiazin-10-ylethoxy)benzoic acid
CID 58859053
bis((Z)-but-2-enedioic acid);3-butoxy-10-[4-(4-methylpiperazin-1-yl)butyl]phenothiazine
CID 25111329
1-[2-(4-tert-butylphenoxy)ethyl]indole-2,3-dione
CID 3157902
N-(4-butoxyphenyl)phenothiazine-10-carboxamide
CID 4939729
2-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-hexoxypropanoic acid
CID 57206334
ethyl 2-[benzyl-[[3-(3-phenothiazin-10-ylpropoxy)phenyl]methyl]amino]acetate
CID 140519923

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid (CID 142159585) is 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid is CCOC(C)(C(=O)O)c1ccc(OCCN2c3ccccc3Sc3ccccc32)cc1.
What is the InChIKey of 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid?
The InChIKey is RWLQPDKQUWJXEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO4S/c1-3-30-25(2,24(27)28)18-12-14-19(15-13-18)29-17-16-26-20-8-4-6-10-22(20)31-23-11-7-5-9-21(23)26/h4-15H,3,16-17H2,1-2H3,(H,27,28).
What are the key properties of 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid?
2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid has a molecular weight of 435.55 g/mol, XLogP of 5.70, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-[4-(2-phenothiazin-10-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 142159585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).