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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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).