[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate

C28H27NO5 — CID 162268230

IUPAC[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate
SMILESC#COC(=O)C(C)CC.C=CC=C(C=CCC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17NO3.C7H10O2/c1-2-5-16(6-3-4-15-22)17-9-13-20(14-10-17)25-21(24)18-7-11-19(23)12-8-18;1-4-6(3)7(8)9-5-2/h2-3,5-14,23H,1,4H2;2,6H,4H2,1,3H3
InChIKeyPBMOTNLXVTWIBM-UHFFFAOYSA-N
MW457.53 g/mol
LogP5.82
Rot. Bonds8

About [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate

[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate (PubChem CID 162268230) has the molecular formula C28H27NO5 and a molecular weight of 457.53 g/mol. Its IUPAC name is [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate.

Molecular Properties

Compound Name[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate
PubChem CID162268230
Molecular FormulaC28H27NO5
Molecular Weight457.53 g/mol
Exact Mass457.19
IUPAC Name[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate
SMILESC#COC(=O)C(C)CC.C=CC=C(C=CCC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H17NO3.C7H10O2/c1-2-5-16(6-3-4-15-22)17-9-13-20(14-10-17)25-21(24)18-7-11-19(23)12-8-18;1-4-6(3)7(8)9-5-2/h2-3,5-14,23H,1,4H2;2,6H,4H2,1,3H3
InChIKeyPBMOTNLXVTWIBM-UHFFFAOYSA-N
XLogP5.82
TPSA96.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate
CID 91524208
(4-hydroxyphenyl) 2-methylbutanoate
CID 14573373
[4-[4-(2-methylbutyl)phenoxy]carbonylphenyl] 4-hydroxybenzoate
CID 143049995
(4-cyanophenyl) 4-(2-methylbutoxy)benzoate
CID 605615
(4-cyanophenyl) 4-[4-(2-methylbutanoyloxy)butoxy]benzoate;octyl 2-methylbutanoate
CID 165103149
(4-butan-2-ylphenyl) 4-hydroxybenzoate;[4-(2,2-dimethylbutanoyloxy)phenyl] 4-hydroxybenzoate;[4-(4-hydroxyphenoxy)carbonyloxyphenyl] 2,2-dimethylbutanoate
CID 159046861
[4-(2-methylbutanoyloxy)phenyl] 4-nonoxybenzoate
CID 70404404
(4-cyanophenyl) 4-[(2S)-2-methylbutyl]benzoate
CID 102009913
[4-[(Z,2E)-2-prop-2-enylidenehex-3-enoyl]oxyphenyl] 4-methylbenzoate
CID 88972096
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948

Frequently Asked Questions

What is the IUPAC name of [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate?
The IUPAC name of [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate (CID 162268230) is [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate.
What is the SMILES notation for [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate?
The canonical SMILES for [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate is C#COC(=O)C(C)CC.C=CC=C(C=CCC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate?
The InChIKey is PBMOTNLXVTWIBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3.C7H10O2/c1-2-5-16(6-3-4-15-22)17-9-13-20(14-10-17)25-21(24)18-7-11-19(23)12-8-18;1-4-6(3)7(8)9-5-2/h2-3,5-14,23H,1,4H2;2,6H,4H2,1,3H3.
What are the key properties of [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate?
[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate has a molecular weight of 457.53 g/mol, XLogP of 5.82, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate is sourced from PubChem (CID 162268230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).