(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate

C24H19N3O2 — CID 70574828

IUPAC(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
SMILESC=CCc1cnc(-c2ccc(C(=O)Oc3ccc(CC=C)cc3C#N)cc2)nc1
InChIInChI=1S/C24H19N3O2/c1-3-5-17-7-12-22(21(13-17)14-25)29-24(28)20-10-8-19(9-11-20)23-26-15-18(6-4-2)16-27-23/h3-4,7-13,15-16H,1-2,5-6H2
InChIKeyPXBQSEBHBBEVQY-UHFFFAOYSA-N
MW381.44 g/mol
LogP4.69
Rot. Bonds7

About (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate

(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate (PubChem CID 70574828) has the molecular formula C24H19N3O2 and a molecular weight of 381.44 g/mol. Its IUPAC name is (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate.

Molecular Properties

Compound Name(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
PubChem CID70574828
Molecular FormulaC24H19N3O2
Molecular Weight381.44 g/mol
Exact Mass381.15
IUPAC Name(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
SMILESC=CCc1cnc(-c2ccc(C(=O)Oc3ccc(CC=C)cc3C#N)cc2)nc1
InChIInChI=1S/C24H19N3O2/c1-3-5-17-7-12-22(21(13-17)14-25)29-24(28)20-10-8-19(9-11-20)23-26-15-18(6-4-2)16-27-23/h3-4,7-13,15-16H,1-2,5-6H2
InChIKeyPXBQSEBHBBEVQY-UHFFFAOYSA-N
XLogP4.69
TPSA75.87 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70581046
(2-cyano-4-decylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54011730
(2-cyano-4-hexylphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54281207
(2-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70548901
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
(2,3-dicyano-4-propoxyphenyl) 4-(5-propylpyrimidin-2-yl)benzoate
CID 54473703
(4-cyano-3-fluorophenyl) 4-(5-pent-3-enylpyrimidin-2-yl)benzoate
CID 54481168
(2,3-dicyano-4-nonoxyphenyl) 4-(5-octylpyrimidin-2-yl)benzoate
CID 54220410
[2-cyano-4-(2-methylpropyl)phenyl] 4-(4-heptylphenyl)benzoate
CID 70627749
1-O-[4-(5-prop-2-enylpyrimidin-2-yl)phenyl] 4-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluorobenzene-1,4-dicarboxylate
CID 67943983
[2-cyano-4-(3-methylpentyl)phenyl] 4-(4-pentylphenyl)benzoate
CID 70629070

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate?
The IUPAC name of (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate (CID 70574828) is (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate.
What is the SMILES notation for (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate?
The canonical SMILES for (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate is C=CCc1cnc(-c2ccc(C(=O)Oc3ccc(CC=C)cc3C#N)cc2)nc1.
What is the InChIKey of (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate?
The InChIKey is PXBQSEBHBBEVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O2/c1-3-5-17-7-12-22(21(13-17)14-25)29-24(28)20-10-8-19(9-11-20)23-26-15-18(6-4-2)16-27-23/h3-4,7-13,15-16H,1-2,5-6H2.
What are the key properties of (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate?
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate has a molecular weight of 381.44 g/mol, XLogP of 4.69, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate is sourced from PubChem (CID 70574828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).