methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate

C29H36NO3P — CID 139968013

IUPACmethyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate
SMILESCCCCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C29H36NO3P/c1-3-4-7-18-28(25-22-20-24(21-23-25)13-12-19-29(31)33-2)30-34(32,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,20-23,28H,3-4,7,12-13,18-19H2,1-2H3,(H,30,32)
InChIKeyFFDFNJKESYSQOW-UHFFFAOYSA-N
MW477.59 g/mol
LogP6.32
Rot. Bonds13

About methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate

methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate (PubChem CID 139968013) has the molecular formula C29H36NO3P and a molecular weight of 477.59 g/mol. Its IUPAC name is methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate
PubChem CID139968013
Molecular FormulaC29H36NO3P
Molecular Weight477.59 g/mol
Exact Mass477.24
IUPAC Namemethyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate
SMILESCCCCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(CCCC(=O)OC)cc1
InChIInChI=1S/C29H36NO3P/c1-3-4-7-18-28(25-22-20-24(21-23-25)13-12-19-29(31)33-2)30-34(32,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,20-23,28H,3-4,7,12-13,18-19H2,1-2H3,(H,30,32)
InChIKeyFFDFNJKESYSQOW-UHFFFAOYSA-N
XLogP6.32
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.59
LogP ≤ 56.32
H-Bond Donors ≤ 51
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

methyl 4-[4-(1-chloropentyl)phenyl]butanoate
CID 10826801
methyl 4-[4-[(R)-amino(phenyl)methyl]phenyl]butanoate
CID 10589054
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CID 173402106
methyl 4-[4-[1-[(4-bromophenyl)sulfonylamino]heptyl]phenyl]butanoate
CID 23353836
methyl 4-[4-(1-chlorobutyl)phenyl]butanoate
CID 10588009
methyl 4-[4-[(R)-azido(phenyl)methyl]phenyl]butanoate
CID 10733679
methyl 6-benzylundecanoate
CID 58960739
methyl 4-[4-[1-(benzenesulfonamido)-2-phenylethyl]phenyl]butanoate
CID 23353880
methyl 3-[dodecanoyl(2-phenylethyl)amino]propanoate
CID 42702284
2-octyldecyl 4-phenylbutanoate
CID 129279236
2-decyldodecyl 4-phenylbutanoate
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methyl 4-(4-hexylanilino)butanoate
CID 142177665

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate?
The IUPAC name of methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate (CID 139968013) is methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate.
What is the SMILES notation for methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate?
The canonical SMILES for methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate is CCCCCC(NP(=O)(c1ccccc1)c1ccccc1)c1ccc(CCCC(=O)OC)cc1.
What is the InChIKey of methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate?
The InChIKey is FFDFNJKESYSQOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36NO3P/c1-3-4-7-18-28(25-22-20-24(21-23-25)13-12-19-29(31)33-2)30-34(32,26-14-8-5-9-15-26)27-16-10-6-11-17-27/h5-6,8-11,14-17,20-23,28H,3-4,7,12-13,18-19H2,1-2H3,(H,30,32).
What are the key properties of methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate?
methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate has a molecular weight of 477.59 g/mol, XLogP of 6.32, 13 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[1-(diphenylphosphorylamino)hexyl]phenyl]butanoate is sourced from PubChem (CID 139968013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).