(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide

C23H15ClN4O2 — CID 126150937

IUPAC(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1)C(=O)Nc1cccnc1
InChIInChI=1S/C23H15ClN4O2/c24-20-7-8-22(30-15-17-5-3-16(12-25)4-6-17)18(11-20)10-19(13-26)23(29)28-21-2-1-9-27-14-21/h1-11,14H,15H2,(H,28,29)/b19-10+
InChIKeyYUICWBMBJNXTRU-VXLYETTFSA-N
MW414.85 g/mol
LogP4.73
Rot. Bonds6

About (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide

(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide (PubChem CID 126150937) has the molecular formula C23H15ClN4O2 and a molecular weight of 414.85 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide
PubChem CID126150937
Molecular FormulaC23H15ClN4O2
Molecular Weight414.85 g/mol
Exact Mass414.09
IUPAC Name(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide
SMILESN#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1)C(=O)Nc1cccnc1
InChIInChI=1S/C23H15ClN4O2/c24-20-7-8-22(30-15-17-5-3-16(12-25)4-6-17)18(11-20)10-19(13-26)23(29)28-21-2-1-9-27-14-21/h1-11,14H,15H2,(H,28,29)/b19-10+
InChIKeyYUICWBMBJNXTRU-VXLYETTFSA-N
XLogP4.73
TPSA98.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[4-chloro-2-[(E)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6250982
(E)-2-cyano-3-(2,4-dichlorophenyl)-N-pyridin-3-ylprop-2-enamide
CID 112979270
(E)-3-[5-bromo-2-[(4-bromophenyl)methoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124540871
(E)-3-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]-2-cyano-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17269621
(E)-3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 124646631
2-[(4-cyanophenyl)methoxy]-N-pyridin-3-ylbenzamide
CID 118911656
3-(5-chloro-2-methoxyphenyl)-2-cyano-N-phenylprop-2-enamide
CID 3289617
(Z)-N-(3-bromophenyl)-3-(5-chloro-2-ethoxyphenyl)-2-cyanoprop-2-enamide
CID 126115348
(E)-N-(4-chlorophenyl)-2-cyano-3-[3,5-dichloro-2-[(4-chlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126049105
3-(5-chloro-2-octoxyphenyl)-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 4009281
2-cyano-3-[2-[(3-methoxy-4-phenylmethoxyphenyl)methoxy]phenyl]-N-phenylprop-2-enamide
CID 3278161
(Z)-3-[5-chloro-2-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]-N-(3-chlorophenyl)-2-cyanoprop-2-enamide
CID 124548313

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide (CID 126150937) is (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide is N#C/C(=C\c1cc(Cl)ccc1OCc1ccc(C#N)cc1)C(=O)Nc1cccnc1.
What is the InChIKey of (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
The InChIKey is YUICWBMBJNXTRU-VXLYETTFSA-N. The full InChI is InChI=1S/C23H15ClN4O2/c24-20-7-8-22(30-15-17-5-3-16(12-25)4-6-17)18(11-20)10-19(13-26)23(29)28-21-2-1-9-27-14-21/h1-11,14H,15H2,(H,28,29)/b19-10+.
What are the key properties of (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide?
(E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide has a molecular weight of 414.85 g/mol, XLogP of 4.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-[(4-cyanophenyl)methoxy]phenyl]-2-cyano-N-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 126150937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).