CID 70014312

C21H27LiO3P — CID 70014312

IUPAC—
SMILESCOc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC)c1.[Li]
InChIInChI=1S/C21H27O3P.Li/c1-13-10-15(21(3,4)5)11-14(2)19(13)20(22)25-18-9-8-16(23-6)12-17(18)24-7;/h8-12,25H,1-7H3;
InChIKeyBBSSJIKWEJEIIS-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.38
Rot. Bonds5

About CID 70014312

CID 70014312 (PubChem CID 70014312) has the molecular formula C21H27LiO3P and a molecular weight of 365.36 g/mol.

Molecular Properties

Compound NameCID 70014312
PubChem CID70014312
Molecular FormulaC21H27LiO3P
Molecular Weight365.36 g/mol
Exact Mass365.19
IUPAC Name—
SMILESCOc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC)c1.[Li]
InChIInChI=1S/C21H27O3P.Li/c1-13-10-15(21(3,4)5)11-14(2)19(13)20(22)25-18-9-8-16(23-6)12-17(18)24-7;/h8-12,25H,1-7H3;
InChIKeyBBSSJIKWEJEIIS-UHFFFAOYSA-N
XLogP4.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.38
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

1-[4-[(E)-2-(3,5-dimethoxyphenyl)ethenyl]phenyl]-4,4-dimethylpentan-3-one
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(E)-3-(2,6-dimethoxyphenyl)-1-(2-naphthyl)prop-2-en-1-one
CID 45257601
2,4-Dimethoxy-4'-methylchalcone
CID 5346315
(E)-3-(3,5-dimethoxyphenyl)-1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-2-en-1-one
CID 50925612
(E)-1-(4-cyclohexylphenyl)-3-(3,5-dimethoxyphenyl)prop-2-en-1-one
CID 10784069
3-(2,4-Dimethoxy-5-(2-methylbut-3-en-2-yl)phenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 11199403
(E)-1-(2,6-dimethoxyphenyl)-3-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 16754159
2-Propen-1-one, 3-(3,5-dimethoxyphenyl)-1-(2-naphthalenyl)-
CID 5712224
3-(2,4-Dimethoxyphenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2880752
3-(4-Methoxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 4418770
(2E)-3-(4-methoxyphenyl)-1-(2,4,6-trimethylphenyl)prop-2-en-1-one
CID 6383391
1-(2,6-Dimethoxyphenyl)-3-(4-methylphenyl)propan-1-one
CID 105134596

Frequently Asked Questions

What is the IUPAC name of CID 70014312?
The IUPAC name of CID 70014312 (CID 70014312) is not available.
What is the SMILES notation for CID 70014312?
The canonical SMILES for CID 70014312 is COc1ccc(PC(=O)c2c(C)cc(C(C)(C)C)cc2C)c(OC)c1.[Li].
What is the InChIKey of CID 70014312?
The InChIKey is BBSSJIKWEJEIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27O3P.Li/c1-13-10-15(21(3,4)5)11-14(2)19(13)20(22)25-18-9-8-16(23-6)12-17(18)24-7;/h8-12,25H,1-7H3;.
What are the key properties of CID 70014312?
CID 70014312 has a molecular weight of 365.36 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70014312 is sourced from PubChem (CID 70014312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).