sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate

C29H29F4N2NaO6 — CID 23694242

IUPACsodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate
SMILESCC(C)c1ccc(OC(Cc2ccc(OCCNC(=O)c3ccc(OCC(F)(F)C(F)F)nc3)cc2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C29H30F4N2O6.Na/c1-18(2)20-5-10-23(11-6-20)41-24(27(37)38)15-19-3-8-22(9-4-19)39-14-13-34-26(36)21-7-12-25(35-16-21)40-17-29(32,33)28(30)31;/h3-12,16,18,24,28H,13-15,17H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyDPWQUQPDEYNKAU-UHFFFAOYSA-M
MW600.54 g/mol
LogP1.04
Rot. Bonds15

About sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate

sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate (PubChem CID 23694242) has the molecular formula C29H29F4N2NaO6 and a molecular weight of 600.54 g/mol. Its IUPAC name is sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate.

Molecular Properties

Compound Namesodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate
PubChem CID23694242
Molecular FormulaC29H29F4N2NaO6
Molecular Weight600.54 g/mol
Exact Mass600.19
IUPAC Namesodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate
SMILESCC(C)c1ccc(OC(Cc2ccc(OCCNC(=O)c3ccc(OCC(F)(F)C(F)F)nc3)cc2)C(=O)[O-])cc1.[Na+]
InChIInChI=1S/C29H30F4N2O6.Na/c1-18(2)20-5-10-23(11-6-20)41-24(27(37)38)15-19-3-8-22(9-4-19)39-14-13-34-26(36)21-7-12-25(35-16-21)40-17-29(32,33)28(30)31;/h3-12,16,18,24,28H,13-15,17H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1
InChIKeyDPWQUQPDEYNKAU-UHFFFAOYSA-M
XLogP1.04
TPSA109.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.54
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoic acid
CID 10099979
sodium 4-[2-[(4-propan-2-ylbenzoyl)amino]ethoxy]benzoate
CID 23698334
ethyl 3-[4-[2-[[4-(5-methoxy-2-pyridinyl)benzoyl]amino]ethoxy]phenyl]-2-(4-propan-2-ylphenoxy)propanoate
CID 18625864
2-phenoxy-3-[4-[2-[[4-[4-(trifluoromethyl)phenyl]benzoyl]amino]ethoxy]phenyl]propanoic acid
CID 10347504
N-(1-amino-2-methylpropan-2-yl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide;hydrochloride
CID 119525133
N-[3-(aminomethyl)pentan-3-yl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119572061
N-(pyrrolidin-2-ylmethyl)-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 119514748
N-[(4-methoxy-3-prop-2-ynoxyphenyl)methyl]-6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carboxamide
CID 86890468
1-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 119350550
ethyl 3-[4-[2-[[4-(4-chlorophenyl)benzoyl]amino]ethoxy]phenyl]-2-phenoxypropanoate
CID 18626003
3-bromo-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100329
3,4,5-trimethoxy-N-[2-(4-propan-2-ylphenoxy)ethyl]benzamide
CID 113100338

Frequently Asked Questions

What is the IUPAC name of sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate?
The IUPAC name of sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate (CID 23694242) is sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate.
What is the SMILES notation for sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate?
The canonical SMILES for sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate is CC(C)c1ccc(OC(Cc2ccc(OCCNC(=O)c3ccc(OCC(F)(F)C(F)F)nc3)cc2)C(=O)[O-])cc1.[Na+].
What is the InChIKey of sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate?
The InChIKey is DPWQUQPDEYNKAU-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H30F4N2O6.Na/c1-18(2)20-5-10-23(11-6-20)41-24(27(37)38)15-19-3-8-22(9-4-19)39-14-13-34-26(36)21-7-12-25(35-16-21)40-17-29(32,33)28(30)31;/h3-12,16,18,24,28H,13-15,17H2,1-2H3,(H,34,36)(H,37,38);/q;+1/p-1.
What are the key properties of sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate?
sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate has a molecular weight of 600.54 g/mol, XLogP of 1.04, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(4-propan-2-ylphenoxy)-3-[4-[2-[[6-(2,2,3,3-tetrafluoropropoxy)pyridine-3-carbonyl]amino]ethoxy]phenyl]propanoate is sourced from PubChem (CID 23694242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).