[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate

C24H31ClO3P- — CID 141016833

IUPAC[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate
SMILESCc1cccc(Cl)c1/C([O-])=P/c1ccc(OCCC(C)C)cc1OCCC(C)C
InChIInChI=1S/C24H32ClO3P/c1-16(2)11-13-27-19-9-10-22(21(15-19)28-14-12-17(3)4)29-24(26)23-18(5)7-6-8-20(23)25/h6-10,15-17,26H,11-14H2,1-5H3/p-1
InChIKeyOHVZAHNWHGUFHC-UHFFFAOYSA-M
MW433.94 g/mol
LogP5.61
Rot. Bonds10

About [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate

[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate (PubChem CID 141016833) has the molecular formula C24H31ClO3P- and a molecular weight of 433.94 g/mol. Its IUPAC name is [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate.

Molecular Properties

Compound Name[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate
PubChem CID141016833
Molecular FormulaC24H31ClO3P-
Molecular Weight433.94 g/mol
Exact Mass433.17
IUPAC Name[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate
SMILESCc1cccc(Cl)c1/C([O-])=P/c1ccc(OCCC(C)C)cc1OCCC(C)C
InChIInChI=1S/C24H32ClO3P/c1-16(2)11-13-27-19-9-10-22(21(15-19)28-14-12-17(3)4)29-24(26)23-18(5)7-6-8-20(23)25/h6-10,15-17,26H,11-14H2,1-5H3/p-1
InChIKeyOHVZAHNWHGUFHC-UHFFFAOYSA-M
XLogP5.61
TPSA41.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.94
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate?
The IUPAC name of [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate (CID 141016833) is [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate.
What is the SMILES notation for [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate?
The canonical SMILES for [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate is Cc1cccc(Cl)c1/C([O-])=P/c1ccc(OCCC(C)C)cc1OCCC(C)C.
What is the InChIKey of [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate?
The InChIKey is OHVZAHNWHGUFHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H32ClO3P/c1-16(2)11-13-27-19-9-10-22(21(15-19)28-14-12-17(3)4)29-24(26)23-18(5)7-6-8-20(23)25/h6-10,15-17,26H,11-14H2,1-5H3/p-1.
What are the key properties of [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate?
[2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate has a molecular weight of 433.94 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis(3-methylbutoxy)phenyl]phosphanylidene-(2-chloro-6-methylphenyl)methanolate is sourced from PubChem (CID 141016833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).