CID 70016722

C23H31LiO3P — CID 70016722

IUPAC—
SMILESCCC(C)Oc1ccc(PC(=O)c2c(C)cccc2C)c(OC(C)CC)c1.[Li]
InChIInChI=1S/C23H31O3P.Li/c1-7-17(5)25-19-12-13-21(20(14-19)26-18(6)8-2)27-23(24)22-15(3)10-9-11-16(22)4;/h9-14,17-18,27H,7-8H2,1-6H3;
InChIKeyMANCQHOPJPSXFT-UHFFFAOYSA-N
MW393.41 g/mol
LogP5.42
Rot. Bonds9

About CID 70016722

CID 70016722 (PubChem CID 70016722) has the molecular formula C23H31LiO3P and a molecular weight of 393.41 g/mol.

Molecular Properties

Compound NameCID 70016722
PubChem CID70016722
Molecular FormulaC23H31LiO3P
Molecular Weight393.41 g/mol
Exact Mass393.22
IUPAC Name—
SMILESCCC(C)Oc1ccc(PC(=O)c2c(C)cccc2C)c(OC(C)CC)c1.[Li]
InChIInChI=1S/C23H31O3P.Li/c1-7-17(5)25-19-12-13-21(20(14-19)26-18(6)8-2)27-23(24)22-15(3)10-9-11-16(22)4;/h9-14,17-18,27H,7-8H2,1-6H3;
InChIKeyMANCQHOPJPSXFT-UHFFFAOYSA-N
XLogP5.42
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.41
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

lithium;(2,6-dimethylphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173244432
(4-butan-2-yloxy-2-methylphenyl)phosphanyl-(2,6-dimethoxyphenyl)methanone
CID 18514325
lithium;(2,6-dimethylphenyl)-[2,4-di(propan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173243873
lithium (2-chloro-6-methylphenyl)-[2,4-di(propan-2-yloxy)phenyl]phosphanylmethanone
CID 18514643
lithium (2,4-dimethoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone
CID 18515168
CID 70013385
CID 70013385
CID 70012958
CID 70012958
CID 70014116
CID 70014116
lithium;(2,6-dimethoxyphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone;hydride
CID 173245454
lithium;[2,4-bis(2-methylpropoxy)phenyl]phosphanyl-(2-chloro-6-methylphenyl)methanone;hydride
CID 173244571
lithium;(2,6-dimethylphenyl)-(2,4-diphenoxyphenyl)phosphanylmethanone;hydride
CID 173243461
(2-chloro-6-methoxyphenyl)-[2,4,6-tri(butan-2-yloxy)phenyl]phosphanylmethanone
CID 22460050

Frequently Asked Questions

What is the IUPAC name of CID 70016722?
The IUPAC name of CID 70016722 (CID 70016722) is not available.
What is the SMILES notation for CID 70016722?
The canonical SMILES for CID 70016722 is CCC(C)Oc1ccc(PC(=O)c2c(C)cccc2C)c(OC(C)CC)c1.[Li].
What is the InChIKey of CID 70016722?
The InChIKey is MANCQHOPJPSXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31O3P.Li/c1-7-17(5)25-19-12-13-21(20(14-19)26-18(6)8-2)27-23(24)22-15(3)10-9-11-16(22)4;/h9-14,17-18,27H,7-8H2,1-6H3;.
What are the key properties of CID 70016722?
CID 70016722 has a molecular weight of 393.41 g/mol, XLogP of 5.42, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70016722 is sourced from PubChem (CID 70016722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).