[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate

C21H15NO3 — CID 91524208

IUPAC[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate
SMILESC=CC=C(C=C=CC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H15NO3/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/h2,4-14,23H,1H2
InChIKeyWJLYSARXACNVEA-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.42
Rot. Bonds5

About [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate

[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate (PubChem CID 91524208) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate.

Molecular Properties

Compound Name[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate
PubChem CID91524208
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate
SMILESC=CC=C(C=C=CC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C21H15NO3/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/h2,4-14,23H,1H2
InChIKeyWJLYSARXACNVEA-UHFFFAOYSA-N
XLogP4.42
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(7-cyanohepta-1,3,5-trien-4-yl)phenyl] 4-hydroxybenzoate;ethynyl 2-methylbutanoate
CID 162268230
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
(4-hydroxyphenyl) 4-carboxyoxybenzoate
CID 126668327
(4-methoxyphenyl) 4-hydroxybenzoate
CID 578384
[4-[4-(6-prop-2-enoyloxyhexoxycarbonyloxy)benzoyl]oxyphenyl] 4-hydroxybenzoate
CID 58612768
[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
(4-ethenylphenyl) 4-(4-cyanophenyl)benzoate
CID 134412865
4-(4-carboxyphenoxy)carbonylbenzoic acid;4-(4-hydroxyphenyl)phenol
CID 69279827
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
(4-hydroxyphenyl) 4-(4-methoxyphenyl)benzoate
CID 154936541
(4-aminophenyl) 4-(4-hydroxyphenyl)benzoate
CID 54018499

Frequently Asked Questions

What is the IUPAC name of [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate?
The IUPAC name of [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate (CID 91524208) is [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate.
What is the SMILES notation for [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate?
The canonical SMILES for [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate is C=CC=C(C=C=CC#N)c1ccc(OC(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate?
The InChIKey is WJLYSARXACNVEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/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/h2,4-14,23H,1H2.
What are the key properties of [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate?
[4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate has a molecular weight of 329.36 g/mol, XLogP of 4.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-cyanohepta-1,2,4,6-tetraen-4-yl)phenyl] 4-hydroxybenzoate is sourced from PubChem (CID 91524208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).