[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate

C31H33NO8 — CID 155634847

IUPAC[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(N=C=O)cc3)cc2)cc1
InChIInChI=1S/C31H33NO8/c1-3-23(2)30(34)39-21-19-37-17-16-36-18-20-38-28-12-8-26(9-13-28)31(35)40-29-14-6-25(7-15-29)24-4-10-27(11-5-24)32-22-33/h4-15,23H,3,16-21H2,1-2H3
InChIKeyVBAIDZKOYKZUQW-UHFFFAOYSA-N
MW547.60 g/mol
LogP5.54
Rot. Bonds16

About [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate

[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate (PubChem CID 155634847) has the molecular formula C31H33NO8 and a molecular weight of 547.60 g/mol. Its IUPAC name is [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate.

Molecular Properties

Compound Name[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
PubChem CID155634847
Molecular FormulaC31H33NO8
Molecular Weight547.60 g/mol
Exact Mass547.22
IUPAC Name[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
SMILESCCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(N=C=O)cc3)cc2)cc1
InChIInChI=1S/C31H33NO8/c1-3-23(2)30(34)39-21-19-37-17-16-36-18-20-38-28-12-8-26(9-13-28)31(35)40-29-14-6-25(7-15-29)24-4-10-27(11-5-24)32-22-33/h4-15,23H,3,16-21H2,1-2H3
InChIKeyVBAIDZKOYKZUQW-UHFFFAOYSA-N
XLogP5.54
TPSA109.72 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.60
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxybenzoyl]oxybenzoic acid
CID 171460630
[4-(4-methoxyphenyl)phenyl] 4-[2-(2-methylbutanoyloxy)ethoxy]benzoate;methyl 4-[4-[4-[2-(2-methylbutanoyloxy)ethoxy]benzoyl]oxyphenyl]benzoate
CID 160882435
[4-(4-methoxyphenyl)phenyl] 4-[6-(2-methylbutanoyloxy)hexoxy]benzoate
CID 153445029
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
[4-[4-(methylamino)phenyl]phenyl] 4-[2-[2-[2-(2-phosphanylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate
CID 170127805
4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[4-[[4-(diethylamino)phenyl]diazenyl]phenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 121289449
[4-[1-(2-butoxyethoxy)-1-oxopropan-2-yl]oxycarbonylphenyl] 4-(4-decoxyphenyl)benzoate
CID 101388009
bis([4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate);methyl 4-[4-[4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate;[4-[2-methyl-4-[[4-(2-prop-2-enoyloxyethyl)phenyl]diazenyl]phenoxy]carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;[2-methyl-4-[(4-propylphenyl)diazenyl]phenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 158323684
[4-(4-methoxyphenyl)phenyl] 4-[2-[2-[2-[2-(2-tert-butyl-4,4-dimethylpentanoyl)oxyethoxy]ethoxy]ethoxy]ethoxy]benzoate
CID 146200818

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The IUPAC name of [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate (CID 155634847) is [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate.
What is the SMILES notation for [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The canonical SMILES for [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate is CCC(C)C(=O)OCCOCCOCCOc1ccc(C(=O)Oc2ccc(-c3ccc(N=C=O)cc3)cc2)cc1.
What is the InChIKey of [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
The InChIKey is VBAIDZKOYKZUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO8/c1-3-23(2)30(34)39-21-19-37-17-16-36-18-20-38-28-12-8-26(9-13-28)31(35)40-29-14-6-25(7-15-29)24-4-10-27(11-5-24)32-22-33/h4-15,23H,3,16-21H2,1-2H3.
What are the key properties of [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate?
[4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate has a molecular weight of 547.60 g/mol, XLogP of 5.54, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanatophenyl)phenyl] 4-[2-[2-[2-(2-methylbutanoyloxy)ethoxy]ethoxy]ethoxy]benzoate is sourced from PubChem (CID 155634847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).