1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate

C22H29O4P — CID 155575798

IUPAC1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate
SMILESCCCCCc1ccc(-c2cccc(C)c2)c(OPOC(C)OC(C)=O)c1
InChIInChI=1S/C22H29O4P/c1-5-6-7-10-19-12-13-21(20-11-8-9-16(2)14-20)22(15-19)26-27-25-18(4)24-17(3)23/h8-9,11-15,18,27H,5-7,10H2,1-4H3
InChIKeyYBFLNLJBCYHNJZ-UHFFFAOYSA-N
MW388.44 g/mol
LogP6.21
Rot. Bonds10

About 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate

1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate (PubChem CID 155575798) has the molecular formula C22H29O4P and a molecular weight of 388.44 g/mol. Its IUPAC name is 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate.

Molecular Properties

Compound Name1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate
PubChem CID155575798
Molecular FormulaC22H29O4P
Molecular Weight388.44 g/mol
Exact Mass388.18
IUPAC Name1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate
SMILESCCCCCc1ccc(-c2cccc(C)c2)c(OPOC(C)OC(C)=O)c1
InChIInChI=1S/C22H29O4P/c1-5-6-7-10-19-12-13-21(20-11-8-9-16(2)14-20)22(15-19)26-27-25-18(4)24-17(3)23/h8-9,11-15,18,27H,5-7,10H2,1-4H3
InChIKeyYBFLNLJBCYHNJZ-UHFFFAOYSA-N
XLogP6.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.44
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

acetaldehyde;1-methyl-3-(3-octylphenyl)benzene
CID 142319117
1,3-bis[1-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-2-(3-methylphenyl)-5-pentylbenzene
CID 155461334
2-(3-methylphenyl)-1-nitroso-5-pentyl-3-propan-2-yloxybenzene
CID 174245324
ethane;1-methyl-3-pentylbenzene
CID 143267779
methyl (2S)-2-[[[3-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-propylphosphoryl]oxy-2-(3-methylphenyl)-5-pentylphenoxy]-propylphosphoryl]amino]propanoate
CID 155575696
1-methyl-3-(2-pentylphenyl)benzene
CID 54116278
(4-decyl-2-pentanoyloxyphenyl) pentanoate
CID 90024332
[benzyl-[3-hydroxy-2-(3-methylphenyl)-5-pentylphenoxy]phosphoryl]oxymethyl acetate
CID 155575547
2-[2-(3-methylphenyl)-5-pentyl-3-(2-phosphonooxypropan-2-yloxy)phenoxy]propan-2-yl dihydrogen phosphate
CID 155575881
[4-dodecyl-2-(2-methylpropanoyloxy)phenyl] 2-methylpropanoate
CID 90031266
(4-hexyl-2-phenylphenyl) hydrogen carbonate
CID 66629329
N-methyl-N-[2-(3-methylphenyl)ethyl]pentanamide
CID 23577992

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate?
The IUPAC name of 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate (CID 155575798) is 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate.
What is the SMILES notation for 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate?
The canonical SMILES for 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate is CCCCCc1ccc(-c2cccc(C)c2)c(OPOC(C)OC(C)=O)c1.
What is the InChIKey of 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate?
The InChIKey is YBFLNLJBCYHNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29O4P/c1-5-6-7-10-19-12-13-21(20-11-8-9-16(2)14-20)22(15-19)26-27-25-18(4)24-17(3)23/h8-9,11-15,18,27H,5-7,10H2,1-4H3.
What are the key properties of 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate?
1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate has a molecular weight of 388.44 g/mol, XLogP of 6.21, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylphenyl)-5-pentylphenoxy]phosphanyloxyethyl acetate is sourced from PubChem (CID 155575798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).