(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate

C21H16N2O3 — CID 70581046

IUPAC(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2C#N)cc1C#N
InChIInChI=1S/C21H16N2O3/c1-3-5-15-6-8-20(17(11-15)13-22)26-21(24)16-7-9-19(25-10-4-2)18(12-16)14-23/h3-4,6-9,11-12H,1-2,5,10H2
InChIKeyZHPLSIDFHKJCFQ-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.94
Rot. Bonds7

About (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate

(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate (PubChem CID 70581046) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
PubChem CID70581046
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2C#N)cc1C#N
InChIInChI=1S/C21H16N2O3/c1-3-5-15-6-8-20(17(11-15)13-22)26-21(24)16-7-9-19(25-10-4-2)18(12-16)14-23/h3-4,6-9,11-12H,1-2,5,10H2
InChIKeyZHPLSIDFHKJCFQ-UHFFFAOYSA-N
XLogP3.94
TPSA83.11 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.94
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-chloro-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate
CID 70548901
(2-cyano-4-prop-2-enylphenyl) 4-(5-prop-2-enylpyrimidin-2-yl)benzoate
CID 70574828
(3-chloro-4-cyanophenyl) 4-prop-2-enylbenzoate
CID 70599863
(4-butyl-2-cyanophenyl) 3-cyano-4-heptoxybenzoate
CID 20571554
methyl 4-prop-2-enoxy-3-prop-2-enylbenzoate
CID 11241748
(2-hydroxyphenyl) 4-prop-2-enylbenzoate
CID 67917162
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
2-fluoro-5-prop-2-enylbenzonitrile
CID 24721770
(4-pentylphenyl) 3-cyano-4-octoxybenzoate
CID 71386439
methyl 3-cyano-4-(2-methoxyethoxy)benzoate
CID 163228135
2-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]benzonitrile
CID 112828122
2-prop-2-enoxy-1,4-bis(prop-2-enyl)benzene
CID 66892127

Frequently Asked Questions

What is the IUPAC name of (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The IUPAC name of (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate (CID 70581046) is (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate.
What is the SMILES notation for (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The canonical SMILES for (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)Oc2ccc(CC=C)cc2C#N)cc1C#N.
What is the InChIKey of (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
The InChIKey is ZHPLSIDFHKJCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c1-3-5-15-6-8-20(17(11-15)13-22)26-21(24)16-7-9-19(25-10-4-2)18(12-16)14-23/h3-4,6-9,11-12H,1-2,5,10H2.
What are the key properties of (2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate?
(2-cyano-4-prop-2-enylphenyl) 3-cyano-4-prop-2-enoxybenzoate has a molecular weight of 344.37 g/mol, XLogP of 3.94, 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) 3-cyano-4-prop-2-enoxybenzoate is sourced from PubChem (CID 70581046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).