(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid

C27H29FNO5P — CID 67827216

IUPAC(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid
SMILESCCO/C(=C\C(=O)O)CP(=O)(C#Cc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)OCC
InChIInChI=1S/C27H29FNO5P/c1-5-33-22(17-26(30)31)18-35(32,34-6-2)16-15-25-27(19(3)4)23-9-7-8-10-24(23)29(25)21-13-11-20(28)12-14-21/h7-14,17,19H,5-6,18H2,1-4H3,(H,30,31)/b22-17-
InChIKeyRYKKDJXPNCUWMP-XLNRJJMWSA-N
MW497.50 g/mol
LogP6.52
Rot. Bonds9

About (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid

(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid (PubChem CID 67827216) has the molecular formula C27H29FNO5P and a molecular weight of 497.50 g/mol. Its IUPAC name is (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid
PubChem CID67827216
Molecular FormulaC27H29FNO5P
Molecular Weight497.50 g/mol
Exact Mass497.18
IUPAC Name(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid
SMILESCCO/C(=C\C(=O)O)CP(=O)(C#Cc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)OCC
InChIInChI=1S/C27H29FNO5P/c1-5-33-22(17-26(30)31)18-35(32,34-6-2)16-15-25-27(19(3)4)23-9-7-8-10-24(23)29(25)21-13-11-20(28)12-14-21/h7-14,17,19H,5-6,18H2,1-4H3,(H,30,31)/b22-17-
InChIKeyRYKKDJXPNCUWMP-XLNRJJMWSA-N
XLogP6.52
TPSA77.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.50
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid?
The IUPAC name of (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid (CID 67827216) is (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid?
The canonical SMILES for (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid is CCO/C(=C\C(=O)O)CP(=O)(C#Cc1c(C(C)C)c2ccccc2n1-c1ccc(F)cc1)OCC.
What is the InChIKey of (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid?
The InChIKey is RYKKDJXPNCUWMP-XLNRJJMWSA-N. The full InChI is InChI=1S/C27H29FNO5P/c1-5-33-22(17-26(30)31)18-35(32,34-6-2)16-15-25-27(19(3)4)23-9-7-8-10-24(23)29(25)21-13-11-20(28)12-14-21/h7-14,17,19H,5-6,18H2,1-4H3,(H,30,31)/b22-17-.
What are the key properties of (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid?
(Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid has a molecular weight of 497.50 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethoxy-4-[ethoxy-[2-[1-(4-fluorophenyl)-3-propan-2-ylindol-2-yl]ethynyl]phosphoryl]but-2-enoic acid is sourced from PubChem (CID 67827216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).