sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate

C36H28FN2NaO4 — CID 23701513

IUPACsodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate
SMILESO=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C36H29FN2O4.Na/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39;/h1-20,32,38H,21-23H2,(H,41,42);/q;+1/p-1
InChIKeyRMVIEXHXRDCWBT-UHFFFAOYSA-M
MW594.62 g/mol
LogP3.02
Rot. Bonds11

About sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate

sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate (PubChem CID 23701513) has the molecular formula C36H28FN2NaO4 and a molecular weight of 594.62 g/mol. Its IUPAC name is sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate.

Molecular Properties

Compound Namesodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate
PubChem CID23701513
Molecular FormulaC36H28FN2NaO4
Molecular Weight594.62 g/mol
Exact Mass594.19
IUPAC Namesodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate
SMILESO=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)[O-].[Na+]
InChIInChI=1S/C36H29FN2O4.Na/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39;/h1-20,32,38H,21-23H2,(H,41,42);/q;+1/p-1
InChIKeyRMVIEXHXRDCWBT-UHFFFAOYSA-M
XLogP3.02
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.62
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate?
The IUPAC name of sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate (CID 23701513) is sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate.
What is the SMILES notation for sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate?
The canonical SMILES for sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate is O=C(c1ccc(F)cc1)c1ccccc1NC(Cc1ccc(OCCn2c3ccccc3c3ccccc32)cc1)C(=O)[O-].[Na+].
What is the InChIKey of sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate?
The InChIKey is RMVIEXHXRDCWBT-UHFFFAOYSA-M. The full InChI is InChI=1S/C36H29FN2O4.Na/c37-26-17-15-25(16-18-26)35(40)30-9-1-4-10-31(30)38-32(36(41)42)23-24-13-19-27(20-14-24)43-22-21-39-33-11-5-2-7-28(33)29-8-3-6-12-34(29)39;/h1-20,32,38H,21-23H2,(H,41,42);/q;+1/p-1.
What are the key properties of sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate?
sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate has a molecular weight of 594.62 g/mol, XLogP of 3.02, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-[4-(2-carbazol-9-ylethoxy)phenyl]-2-[2-(4-fluorobenzoyl)anilino]propanoate is sourced from PubChem (CID 23701513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).