(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium

C20H25O4PS — CID 140971119

IUPAC(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
SMILESCCOC(C)(C(=O)O)C(C(C)C)=[P+]([O-])CSc1ccc2ccccc2c1
InChIInChI=1S/C20H25O4PS/c1-5-24-20(4,19(21)22)18(14(2)3)25(23)13-26-17-11-10-15-8-6-7-9-16(15)12-17/h6-12,14H,5,13H2,1-4H3,(H,21,22)
InChIKeyNJVRIONLIRVHEP-UHFFFAOYSA-N
MW392.46 g/mol
LogP4.35
Rot. Bonds8

About (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium

(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium (PubChem CID 140971119) has the molecular formula C20H25O4PS and a molecular weight of 392.46 g/mol. Its IUPAC name is (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium.

Molecular Properties

Compound Name(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
PubChem CID140971119
Molecular FormulaC20H25O4PS
Molecular Weight392.46 g/mol
Exact Mass392.12
IUPAC Name(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
SMILESCCOC(C)(C(=O)O)C(C(C)C)=[P+]([O-])CSc1ccc2ccccc2c1
InChIInChI=1S/C20H25O4PS/c1-5-24-20(4,19(21)22)18(14(2)3)25(23)13-26-17-11-10-15-8-6-7-9-16(15)12-17/h6-12,14H,5,13H2,1-4H3,(H,21,22)
InChIKeyNJVRIONLIRVHEP-UHFFFAOYSA-N
XLogP4.35
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The IUPAC name of (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium (CID 140971119) is (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium.
What is the SMILES notation for (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The canonical SMILES for (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium is CCOC(C)(C(=O)O)C(C(C)C)=[P+]([O-])CSc1ccc2ccccc2c1.
What is the InChIKey of (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The InChIKey is NJVRIONLIRVHEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25O4PS/c1-5-24-20(4,19(21)22)18(14(2)3)25(23)13-26-17-11-10-15-8-6-7-9-16(15)12-17/h6-12,14H,5,13H2,1-4H3,(H,21,22).
What are the key properties of (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
(2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium has a molecular weight of 392.46 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-2-ethoxy-4-methylpentan-3-ylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium is sourced from PubChem (CID 140971119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).