[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate

C28H30NO7P — CID 170127839

IUPAC[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
SMILESCc1cc(N)ccc1OC(=O)c1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(C)P)cc2)cc1
InChIInChI=1S/C28H30NO7P/c1-18-17-22(29)9-14-25(18)36-28(32)21-7-12-24(13-8-21)35-27(31)20-5-10-23(11-6-20)33-15-3-4-16-34-26(30)19(2)37/h5-14,17,19H,3-4,15-16,29,37H2,1-2H3
InChIKeyITMPIVBLQBBDDR-UHFFFAOYSA-N
MW523.52 g/mol
LogP4.98
Rot. Bonds11

About [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate

[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate (PubChem CID 170127839) has the molecular formula C28H30NO7P and a molecular weight of 523.52 g/mol. Its IUPAC name is [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
PubChem CID170127839
Molecular FormulaC28H30NO7P
Molecular Weight523.52 g/mol
Exact Mass523.18
IUPAC Name[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate
SMILESCc1cc(N)ccc1OC(=O)c1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(C)P)cc2)cc1
InChIInChI=1S/C28H30NO7P/c1-18-17-22(29)9-14-25(18)36-28(32)21-7-12-24(13-8-21)35-27(31)20-5-10-23(11-6-20)33-15-3-4-16-34-26(30)19(2)37/h5-14,17,19H,3-4,15-16,29,37H2,1-2H3
InChIKeyITMPIVBLQBBDDR-UHFFFAOYSA-N
XLogP4.98
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.52
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-4-[4-[4-(2-methylbutanoyloxy)butoxy]benzoyl]oxyphenyl] 4-[4-(2-methylpropanoyloxy)butoxy]benzoate
CID 129085877
[4-(4-prop-2-enoyloxybutoxy)phenyl] 3-methyl-4-[4-[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxybenzoyl]oxybenzoate
CID 169077993
[3-methyl-4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 155057140
[4-[4-[4-(2-tert-butyl-4,4-dimethylpentanoyl)oxybutoxy]benzoyl]oxy-3-methylphenyl] 4-[4-(2-tert-butyl-4-methylpentanoyl)oxybutoxy]benzoate
CID 135126936
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
(4-butoxyphenyl) 4-aminobenzoate
CID 142944256
[3-methyl-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[3-methyl-4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxyphenyl] 4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoate;[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 162149365
[2-methyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58640515
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
[3-methyl-4-[4-(sulfanylmethoxy)benzoyl]oxyphenyl] 4-(sulfanylmethoxy)benzoate
CID 170539195
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448

Frequently Asked Questions

What is the IUPAC name of [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate?
The IUPAC name of [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate (CID 170127839) is [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate.
What is the SMILES notation for [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate?
The canonical SMILES for [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate is Cc1cc(N)ccc1OC(=O)c1ccc(OC(=O)c2ccc(OCCCCOC(=O)C(C)P)cc2)cc1.
What is the InChIKey of [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate?
The InChIKey is ITMPIVBLQBBDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30NO7P/c1-18-17-22(29)9-14-25(18)36-28(32)21-7-12-24(13-8-21)35-27(31)20-5-10-23(11-6-20)33-15-3-4-16-34-26(30)19(2)37/h5-14,17,19H,3-4,15-16,29,37H2,1-2H3.
What are the key properties of [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate?
[4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate has a molecular weight of 523.52 g/mol, XLogP of 4.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-amino-2-methylphenoxy)carbonylphenyl] 4-[4-(2-phosphanylpropanoyloxy)butoxy]benzoate is sourced from PubChem (CID 170127839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).