butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate

C34H40NO3P — CID 102158743

IUPACbutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate
SMILESCCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C34H40NO3P/c1-7-8-15-38-33(36)23-34(6,30-14-13-28-11-9-10-12-29(28)22-30)35-39(37,31-18-24(2)16-25(3)19-31)32-20-26(4)17-27(5)21-32/h9-14,16-22H,7-8,15,23H2,1-6H3,(H,35,37)
InChIKeyLFMXXSBUOLYASX-UHFFFAOYSA-N
MW541.67 g/mol
LogP7.54
Rot. Bonds10

About butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate

butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate (PubChem CID 102158743) has the molecular formula C34H40NO3P and a molecular weight of 541.67 g/mol. Its IUPAC name is butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate.

Molecular Properties

Compound Namebutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate
PubChem CID102158743
Molecular FormulaC34H40NO3P
Molecular Weight541.67 g/mol
Exact Mass541.27
IUPAC Namebutyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate
SMILESCCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccc2ccccc2c1
InChIInChI=1S/C34H40NO3P/c1-7-8-15-38-33(36)23-34(6,30-14-13-28-11-9-10-12-29(28)22-30)35-39(37,31-18-24(2)16-25(3)19-31)32-20-26(4)17-27(5)21-32/h9-14,16-22H,7-8,15,23H2,1-6H3,(H,35,37)
InChIKeyLFMXXSBUOLYASX-UHFFFAOYSA-N
XLogP7.54
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.67
LogP ≤ 57.54
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

butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-(furan-2-yl)butanoate
CID 102158744
ethyl (2S,3S)-3-(diphenylphosphorylamino)-2-methyl-3-naphthalen-2-ylbutanoate
CID 135003944
ethyl 5-amino-2-methyl-2-naphthalen-2-ylpentanoate
CID 117049792
N-(4-butoxyphenyl)-2-(naphthalen-2-ylamino)acetamide
CID 54839857
ethyl 2-(1-ethoxy-2-naphthalen-2-yl-1-oxopropan-2-yl)sulfanyl-2-naphthalen-2-ylpropanoate
CID 70225025
(1R)-1-diethoxyphosphoryl-1-naphthalen-2-ylethanol
CID 15260930
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
3-(methylamino)-3-naphthalen-2-ylbutanoic acid
CID 65236663
ethyl (2R)-3-fluoro-2-methyl-2-naphthalen-2-ylpropanoate
CID 155818749
ethyl 3-(ethylamino)-3-(4-propoxyphenyl)butanoate
CID 65233555
7-O-naphthalen-2-yl 1-O-pentyl heptanedioate
CID 91718857
methyl (2R)-2-amino-2-naphthalen-2-ylpropanoate
CID 90757177

Frequently Asked Questions

What is the IUPAC name of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate?
The IUPAC name of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate (CID 102158743) is butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate.
What is the SMILES notation for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate?
The canonical SMILES for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate is CCCCOC(=O)CC(C)(NP(=O)(c1cc(C)cc(C)c1)c1cc(C)cc(C)c1)c1ccc2ccccc2c1.
What is the InChIKey of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate?
The InChIKey is LFMXXSBUOLYASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40NO3P/c1-7-8-15-38-33(36)23-34(6,30-14-13-28-11-9-10-12-29(28)22-30)35-39(37,31-18-24(2)16-25(3)19-31)32-20-26(4)17-27(5)21-32/h9-14,16-22H,7-8,15,23H2,1-6H3,(H,35,37).
What are the key properties of butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate?
butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate has a molecular weight of 541.67 g/mol, XLogP of 7.54, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-[bis(3,5-dimethylphenyl)phosphorylamino]-3-naphthalen-2-ylbutanoate is sourced from PubChem (CID 102158743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).