[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate

C81H79NO17 — CID 158247911

IUPAC[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
SMILESCCC(C)C(=O)OCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.CCC(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCOC(=O)C(C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H30O9.C26H23NO5.C25H26O3/c1-4-18-35-28(32)21-8-14-25(15-9-21)38-30(34)23-10-16-26(17-11-23)39-29(33)22-6-12-24(13-7-22)36-19-37-27(31)20(3)5-2;1-3-18(2)25(28)31-17-30-23-12-10-22(11-13-23)26(29)32-24-14-8-21(9-15-24)20-6-4-19(16-27)5-7-20;1-4-19(3)25(26)28-17-27-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h6-17,20H,4-5,18-19H2,1-3H3;4-15,18H,3,17H2,1-2H3;5-16,19H,4,17H2,1-3H3
InChIKeyGGIVWEUTBVNKFA-UHFFFAOYSA-N
MW1338.51 g/mol
LogP17.24
Rot. Bonds27

About [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate

[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate (PubChem CID 158247911) has the molecular formula C81H79NO17 and a molecular weight of 1338.51 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
PubChem CID158247911
Molecular FormulaC81H79NO17
Molecular Weight1338.51 g/mol
Exact Mass1337.53
IUPAC Name[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
SMILESCCC(C)C(=O)OCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.CCC(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCOC(=O)C(C)CC)cc3)cc2)cc1
InChIInChI=1S/C30H30O9.C26H23NO5.C25H26O3/c1-4-18-35-28(32)21-8-14-25(15-9-21)38-30(34)23-10-16-26(17-11-23)39-29(33)22-6-12-24(13-7-22)36-19-37-27(31)20(3)5-2;1-3-18(2)25(28)31-17-30-23-12-10-22(11-13-23)26(29)32-24-14-8-21(9-15-24)20-6-4-19(16-27)5-7-20;1-4-19(3)25(26)28-17-27-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h6-17,20H,4-5,18-19H2,1-3H3;4-15,18H,3,17H2,1-2H3;5-16,19H,4,17H2,1-3H3
InChIKeyGGIVWEUTBVNKFA-UHFFFAOYSA-N
XLogP17.24
TPSA235.58 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds27
Heavy Atoms99
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001338.51
LogP ≤ 517.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate with MolForge

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Related Compounds

4-O-[4-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]carbonylphenyl] 1-O-[2-(2-methylbutanoyloxy)ethyl] butanedioate
CID 168764558
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
[4-(4-methylphenoxy)carbonylphenyl] 4-[4-(2-methylbutanoyloxy)butoxy]benzoate
CID 168747448
5-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 1-O-[4-(4-cyanophenyl)phenyl] 2-ethyl-4-methylpentanedioate
CID 91607334
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
[4-(4-octoxyphenyl)phenyl] 4-cyanobenzoate
CID 86118969
[4-(4-cyanophenyl)phenyl] 4-(3-benzoyloxy-2-methylpropoxy)benzoate
CID 59271093
1-O-[2-[4-[4-(4-cyanophenyl)phenoxy]carbonylphenoxy]ethyl] 5-O-(2-ethoxyethyl) 4-ethyl-2-methylpentanedioate
CID 58957613
[4-(4-cyanophenyl)phenyl] 4-propylbenzoate
CID 46864020
[3-methyl-4-[4-(2-methylbutanoyloxymethoxy)benzoyl]oxyphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate
CID 174110547
tetrakis([4-(4-cyanophenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate);tetrakis([4-(4-cyanophenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate);methane;[4-(4-methylphenyl)phenyl] 4-(2-methylprop-2-enoyloxymethoxy)benzoate;bis([4-(4-methylphenyl)phenyl] 4-(prop-2-enoyloxymethoxy)benzoate)
CID 158733711
(4-phenylphenoxy)methyl 2-methylbutanoate
CID 58925073

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate (CID 158247911) is [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate is CCC(C)C(=O)OCOc1ccc(-c2ccc(-c3ccc(C)cc3)cc2)cc1.CCC(C)C(=O)OCOc1ccc(C(=O)Oc2ccc(-c3ccc(C#N)cc3)cc2)cc1.CCCOC(=O)c1ccc(OC(=O)c2ccc(OC(=O)c3ccc(OCOC(=O)C(C)CC)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate?
The InChIKey is GGIVWEUTBVNKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30O9.C26H23NO5.C25H26O3/c1-4-18-35-28(32)21-8-14-25(15-9-21)38-30(34)23-10-16-26(17-11-23)39-29(33)22-6-12-24(13-7-22)36-19-37-27(31)20(3)5-2;1-3-18(2)25(28)31-17-30-23-12-10-22(11-13-23)26(29)32-24-14-8-21(9-15-24)20-6-4-19(16-27)5-7-20;1-4-19(3)25(26)28-17-27-24-15-13-23(14-16-24)22-11-9-21(10-12-22)20-7-5-18(2)6-8-20/h6-17,20H,4-5,18-19H2,1-3H3;4-15,18H,3,17H2,1-2H3;5-16,19H,4,17H2,1-3H3.
What are the key properties of [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate?
[4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate has a molecular weight of 1338.51 g/mol, XLogP of 17.24, 27 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 4-(2-methylbutanoyloxymethoxy)benzoate;[4-[4-(4-methylphenyl)phenyl]phenoxy]methyl 2-methylbutanoate;[4-(4-propoxycarbonylphenoxy)carbonylphenyl] 4-(2-methylbutanoyloxymethoxy)benzoate is sourced from PubChem (CID 158247911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).