(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium

C23H29O4PS — CID 140971645

IUPAC(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
SMILESCCOC(C=[P+]([O-])CSc1ccc2ccccc2c1)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H29O4PS/c1-2-27-23(22(24)25,15-18-8-4-3-5-9-18)16-28(26)17-29-21-13-12-19-10-6-7-11-20(19)14-21/h6-7,10-14,16,18H,2-5,8-9,15,17H2,1H3,(H,24,25)
InChIKeyDJKOYKBSJVPUSS-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.28
Rot. Bonds9

About (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium

(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium (PubChem CID 140971645) has the molecular formula C23H29O4PS and a molecular weight of 432.52 g/mol. Its IUPAC name is (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium.

Molecular Properties

Compound Name(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
PubChem CID140971645
Molecular FormulaC23H29O4PS
Molecular Weight432.52 g/mol
Exact Mass432.15
IUPAC Name(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium
SMILESCCOC(C=[P+]([O-])CSc1ccc2ccccc2c1)(CC1CCCCC1)C(=O)O
InChIInChI=1S/C23H29O4PS/c1-2-27-23(22(24)25,15-18-8-4-3-5-9-18)16-28(26)17-29-21-13-12-19-10-6-7-11-20(19)14-21/h6-7,10-14,16,18H,2-5,8-9,15,17H2,1H3,(H,24,25)
InChIKeyDJKOYKBSJVPUSS-UHFFFAOYSA-N
XLogP5.28
TPSA69.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The IUPAC name of (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium (CID 140971645) is (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium.
What is the SMILES notation for (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The canonical SMILES for (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium is CCOC(C=[P+]([O-])CSc1ccc2ccccc2c1)(CC1CCCCC1)C(=O)O.
What is the InChIKey of (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
The InChIKey is DJKOYKBSJVPUSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29O4PS/c1-2-27-23(22(24)25,15-18-8-4-3-5-9-18)16-28(26)17-29-21-13-12-19-10-6-7-11-20(19)14-21/h6-7,10-14,16,18H,2-5,8-9,15,17H2,1H3,(H,24,25).
What are the key properties of (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium?
(2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium has a molecular weight of 432.52 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carboxy-3-cyclohexyl-2-ethoxypropylidene)-(naphthalen-2-ylsulfanylmethyl)-oxidophosphanium is sourced from PubChem (CID 140971645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).