phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate

C24H16N2O2 — CID 8007072

IUPACphenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESN#Cc1ccc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H16N2O2/c25-15-18-11-9-17(10-12-18)13-14-24(27)28-16-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)26-23/h1-14H,16H2/b14-13+
InChIKeyPJKANQGZCAEYPZ-BUHFOSPRSA-N
MW364.40 g/mol
LogP5.02
Rot. Bonds4

About phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate

phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate (PubChem CID 8007072) has the molecular formula C24H16N2O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Namephenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate
PubChem CID8007072
Molecular FormulaC24H16N2O2
Molecular Weight364.40 g/mol
Exact Mass364.12
IUPAC Namephenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate
SMILESN#Cc1ccc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)cc1
InChIInChI=1S/C24H16N2O2/c25-15-18-11-9-17(10-12-18)13-14-24(27)28-16-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)26-23/h1-14H,16H2/b14-13+
InChIKeyPJKANQGZCAEYPZ-BUHFOSPRSA-N
XLogP5.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.40
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

phenanthridin-6-ylmethyl (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 24579225
(4-cyanophenyl)methyl 3-(4-methylphenyl)prop-2-enoate
CID 3898761
ethyl 3-[[(E)-3-(4-cyanophenyl)prop-2-enoyl]oxymethyl]-1-benzofuran-2-carboxylate
CID 8587280
phenanthridin-6-ylmethyl 2-(4-formylphenoxy)acetate
CID 8834290
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8956454
acetonitrile;benzyl 3-phenylprop-2-enoate
CID 174428779
[2-[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl] (E)-3-(4-cyanophenyl)prop-2-enoate
CID 8602157
octyl 3-(4-cyanophenyl)prop-2-enoate
CID 174991868
(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 46793065
2-[(E)-2-(4-cyanophenyl)ethenyl]quinoline-4-carboxylate
CID 7988327
tert-butyl 3-(4-cyanophenyl)prop-2-enoate
CID 66690910

Frequently Asked Questions

What is the IUPAC name of phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate?
The IUPAC name of phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate (CID 8007072) is phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate.
What is the SMILES notation for phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate?
The canonical SMILES for phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate is N#Cc1ccc(/C=C/C(=O)OCc2nc3ccccc3c3ccccc23)cc1.
What is the InChIKey of phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate?
The InChIKey is PJKANQGZCAEYPZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H16N2O2/c25-15-18-11-9-17(10-12-18)13-14-24(27)28-16-23-21-7-2-1-5-19(21)20-6-3-4-8-22(20)26-23/h1-14H,16H2/b14-13+.
What are the key properties of phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate?
phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate has a molecular weight of 364.40 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenanthridin-6-ylmethyl (E)-3-(4-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 8007072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).