(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone

C23H29Cl2O3P — CID 18513831

IUPAC(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1ccc(PC(=O)c2c(Cl)cccc2Cl)c(OCCCCC)c1
InChIInChI=1S/C23H29Cl2O3P/c1-3-5-7-14-27-17-12-13-21(20(16-17)28-15-8-6-4-2)29-23(26)22-18(24)10-9-11-19(22)25/h9-13,16,29H,3-8,14-15H2,1-2H3
InChIKeySJOQDBKQEAECCC-UHFFFAOYSA-N
MW455.36 g/mol
LogP7.28
Rot. Bonds13

About (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone

(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone (PubChem CID 18513831) has the molecular formula C23H29Cl2O3P and a molecular weight of 455.36 g/mol. Its IUPAC name is (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone.

Molecular Properties

Compound Name(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone
PubChem CID18513831
Molecular FormulaC23H29Cl2O3P
Molecular Weight455.36 g/mol
Exact Mass454.12
IUPAC Name(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone
SMILESCCCCCOc1ccc(PC(=O)c2c(Cl)cccc2Cl)c(OCCCCC)c1
InChIInChI=1S/C23H29Cl2O3P/c1-3-5-7-14-27-17-12-13-21(20(16-17)28-15-8-6-4-2)29-23(26)22-18(24)10-9-11-19(22)25/h9-13,16,29H,3-8,14-15H2,1-2H3
InChIKeySJOQDBKQEAECCC-UHFFFAOYSA-N
XLogP7.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.36
LogP ≤ 57.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;(2-chloro-6-methylphenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone;hydride
CID 173243886
(2,4-dihexoxyphenyl)phosphanyl-(2,6-dimethoxyphenyl)methanone
CID 18513985
(4-butoxy-2-methylphenyl)phosphanyl-(2-chloro-6-methoxyphenyl)methanone
CID 70014412
lithium;(4-butoxy-2-methylphenyl)phosphanyl-(2-chloro-6-methoxyphenyl)methanone;hydride
CID 173244447
(2,6-dimethoxyphenyl)-(2,4-dipropoxyphenyl)phosphanylmethanone
CID 18514543
lithium (2,4-dibutoxyphenyl)phosphanyl-(2,4,6-trimethylphenyl)methanone
CID 18513784
CID 70013385
CID 70013385
lithium;(2,6-dichlorophenyl)-(4-pentoxyphenyl)phosphanylmethanone;hydride
CID 173244543
(2,4-dibutoxyphenyl)phosphanyl-(2,3,4,6-tetramethylphenyl)methanone
CID 18513750
(2-chloro-6-methoxyphenyl)-(4-hexoxyphenyl)phosphanylmethanone
CID 70016712
lithium (4-butoxyphenyl)phosphanyl-(2,6-dichlorophenyl)methanone
CID 18514531
[2,4-bis(2-methylpropoxy)phenyl]phosphanyl-(2-chloro-6-methoxyphenyl)methanone
CID 18514382

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone?
The IUPAC name of (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone (CID 18513831) is (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone.
What is the SMILES notation for (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone?
The canonical SMILES for (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone is CCCCCOc1ccc(PC(=O)c2c(Cl)cccc2Cl)c(OCCCCC)c1.
What is the InChIKey of (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone?
The InChIKey is SJOQDBKQEAECCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2O3P/c1-3-5-7-14-27-17-12-13-21(20(16-17)28-15-8-6-4-2)29-23(26)22-18(24)10-9-11-19(22)25/h9-13,16,29H,3-8,14-15H2,1-2H3.
What are the key properties of (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone?
(2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone has a molecular weight of 455.36 g/mol, XLogP of 7.28, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl)-(2,4-dipentoxyphenyl)phosphanylmethanone is sourced from PubChem (CID 18513831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).