[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate

C30H36NO7P — CID 170127805

IUPAC[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCCC(P)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(NC)cc3)cc2)cc1
InChIInChI=1S/C30H36NO7P/c1-3-28(39)30(33)37-21-19-35-17-16-34-18-20-36-26-12-8-24(9-13-26)29(32)38-27-14-6-23(7-15-27)22-4-10-25(31-2)11-5-22/h4-15,28,31H,3,16-21,39H2,1-2H3
InChIKeyKKLQLVXNHNKNLE-UHFFFAOYSA-N
MW553.59 g/mol
LogP5.22
Rot. Bonds16

About [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate

[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 170127805) has the molecular formula C30H36NO7P and a molecular weight of 553.59 g/mol. Its IUPAC name is [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
PubChem CID170127805
Molecular FormulaC30H36NO7P
Molecular Weight553.59 g/mol
Exact Mass553.22
IUPAC Name[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCCC(P)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(NC)cc3)cc2)cc1
InChIInChI=1S/C30H36NO7P/c1-3-28(39)30(33)37-21-19-35-17-16-34-18-20-36-26-12-8-24(9-13-26)29(32)38-27-14-6-23(7-15-27)22-4-10-25(31-2)11-5-22/h4-15,28,31H,3,16-21,39H2,1-2H3
InChIKeyKKLQLVXNHNKNLE-UHFFFAOYSA-N
XLogP5.22
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 155634847
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(methylamino)phenyl] 4-(3-methylbutoxy)benzoate
CID 59030053
4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
[4-[2-[2-[4-(4-ethoxybenzoyl)oxybenzoyl]oxyethoxy]ethoxycarbonyl]phenyl] 4-ethoxybenzoate
CID 101052638
[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 146200818
[(2S)-2-methylbutyl] 4-[4-[4-[4-[4-[4-[4-[(2S)-2-methylbutoxy]carbonylphenyl]phenoxy]carbonylphenoxy]butoxy]benzoyl]oxyphenyl]benzoate
CID 101015406
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652

Frequently Asked Questions

What is the IUPAC name of [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate (CID 170127805) is [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate is CCC(P)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(NC)cc3)cc2)cc1.
What is the InChIKey of [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is KKLQLVXNHNKNLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36NO7P/c1-3-28(39)30(33)37-21-19-35-17-16-34-18-20-36-26-12-8-24(9-13-26)29(32)38-27-14-6-23(7-15-27)22-4-10-25(31-2)11-5-22/h4-15,28,31H,3,16-21,39H2,1-2H3.
What are the key properties of [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 553.59 g/mol, XLogP of 5.22, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 170127805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).