(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone

C26H27O3P — CID 90353038

IUPAC(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone
SMILESCCCCCOc1ccc(-c2c(P=O)cccc2C(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C26H27O3P/c1-4-5-6-17-29-21-15-13-20(14-16-21)25-22(11-8-12-23(25)30-28)26(27)24-18(2)9-7-10-19(24)3/h7-16H,4-6,17H2,1-3H3
InChIKeyHXXDATZDOPFMFN-UHFFFAOYSA-N
MW418.47 g/mol
LogP6.69
Rot. Bonds9

About (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone

(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone (PubChem CID 90353038) has the molecular formula C26H27O3P and a molecular weight of 418.47 g/mol. Its IUPAC name is (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone.

Molecular Properties

Compound Name(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone
PubChem CID90353038
Molecular FormulaC26H27O3P
Molecular Weight418.47 g/mol
Exact Mass418.17
IUPAC Name(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone
SMILESCCCCCOc1ccc(-c2c(P=O)cccc2C(=O)c2c(C)cccc2C)cc1
InChIInChI=1S/C26H27O3P/c1-4-5-6-17-29-21-15-13-20(14-16-21)25-22(11-8-12-23(25)30-28)26(27)24-18(2)9-7-10-19(24)3/h7-16H,4-6,17H2,1-3H3
InChIKeyHXXDATZDOPFMFN-UHFFFAOYSA-N
XLogP6.69
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 56.69
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

(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160
1-[2-(4-hexadecoxyphenyl)-3,6-dihydroxy-4,5-dimethylphenyl]ethanone
CID 20510465
2-heptoxy-3-methylbenzoic acid
CID 54560597
2-(4-butoxyphenyl)-1,3-difluorobenzene
CID 59931484
2-(4-decoxyphenyl)benzoic acid
CID 19898368
8-methyl-2-(4-pentoxyphenyl)quinoline-4-carboxylic acid
CID 7139668
lithium;(4-butoxyphenyl)phosphanyl-(2,6-dimethylphenyl)methanone;hydride
CID 173245275
(2,6-dimethylphenyl) 4-heptoxybenzoate
CID 23011865
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1,4-dipentoxybenzene
CID 18314717
1-pentoxy-4-phenylbenzene
CID 7021155

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone?
The IUPAC name of (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone (CID 90353038) is (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone.
What is the SMILES notation for (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone?
The canonical SMILES for (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone is CCCCCOc1ccc(-c2c(P=O)cccc2C(=O)c2c(C)cccc2C)cc1.
What is the InChIKey of (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone?
The InChIKey is HXXDATZDOPFMFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27O3P/c1-4-5-6-17-29-21-15-13-20(14-16-21)25-22(11-8-12-23(25)30-28)26(27)24-18(2)9-7-10-19(24)3/h7-16H,4-6,17H2,1-3H3.
What are the key properties of (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone?
(2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone has a molecular weight of 418.47 g/mol, XLogP of 6.69, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl)-[2-(4-pentoxyphenyl)-3-phosphorosophenyl]methanone is sourced from PubChem (CID 90353038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).