(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide

C23H25FN4O3 — CID 142010476

IUPAC(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=C(\Nc1ccc(F)cc1)OC
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)14-31-20-10-9-18(11-15(20)12-25)27-21(29)19(13-26)22(30-4)28-17-7-5-16(24)6-8-17/h5-11,13,26,28H,14H2,1-4H3,(H,27,29)/b22-19-,26-13+
InChIKeyXIIJVSMXSMUIFZ-JOIRDDRHSA-N
MW424.48 g/mol
LogP4.68
Rot. Bonds8

About (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide

(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide (PubChem CID 142010476) has the molecular formula C23H25FN4O3 and a molecular weight of 424.48 g/mol. Its IUPAC name is (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide
PubChem CID142010476
Molecular FormulaC23H25FN4O3
Molecular Weight424.48 g/mol
Exact Mass424.19
IUPAC Name(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide
SMILES[H]/N=C/C(C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=C(\Nc1ccc(F)cc1)OC
InChIInChI=1S/C23H25FN4O3/c1-23(2,3)14-31-20-10-9-18(11-15(20)12-25)27-21(29)19(13-26)22(30-4)28-17-7-5-16(24)6-8-17/h5-11,13,26,28H,14H2,1-4H3,(H,27,29)/b22-19-,26-13+
InChIKeyXIIJVSMXSMUIFZ-JOIRDDRHSA-N
XLogP4.68
TPSA107.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.48
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-fluorobenzaldehyde O-4-(decyloxy)phenylcarbamoyl oxime
CID 20872753
4-fluorobenzaldehyde O-4-(nonyloxy)phenylcarbamoyl oxime
CID 20872759
4-fluorobenzaldehyde O-4-(octyloxy)phenylcarbamoyl oxime
CID 20872760
4-fluorobenzaldehyde O-4-(undecyloxy)phenylcarbamoyl oxime
CID 20872766
4-fluorobenzaldehyde O-4-butoxyphenylcarbamoyl oxime
CID 20872751
4-fluorobenzaldehyde O-4-(dodecyloxy)phenylcarbamoyl oxime
CID 20872754
4-fluorobenzaldehyde O-4-ethoxyphenylcarbamoyl oxime
CID 20872755
4-fluorobenzaldehyde O-4-(heptyloxy)phenylcarbamoyl oxime
CID 20872756
4-fluorobenzaldehyde O-4-(hexyloxy)phenylcarbamoyl oxime
CID 20872757
4-fluorobenzaldehyde O-4-(pentyloxy)phenylcarbamoyl oxime
CID 20872761
4-fluorobenzaldehyde O-4-propoxyphenylcarbamoyl oxime
CID 20872765
(E)-2-cyano-3-[4-[(2-fluorophenyl)methoxy]phenyl]-N-(4-methoxyphenyl)prop-2-enamide
CID 2371085

Frequently Asked Questions

What is the IUPAC name of (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide?
The IUPAC name of (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide (CID 142010476) is (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide.
What is the SMILES notation for (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide?
The canonical SMILES for (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide is [H]/N=C/C(C(=O)Nc1ccc(OCC(C)(C)C)c(C#N)c1)=C(\Nc1ccc(F)cc1)OC.
What is the InChIKey of (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide?
The InChIKey is XIIJVSMXSMUIFZ-JOIRDDRHSA-N. The full InChI is InChI=1S/C23H25FN4O3/c1-23(2,3)14-31-20-10-9-18(11-15(20)12-25)27-21(29)19(13-26)22(30-4)28-17-7-5-16(24)6-8-17/h5-11,13,26,28H,14H2,1-4H3,(H,27,29)/b22-19-,26-13+.
What are the key properties of (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide?
(Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide has a molecular weight of 424.48 g/mol, XLogP of 4.68, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-3-(4-fluoroanilino)-2-methanimidoyl-3-methoxyprop-2-enamide is sourced from PubChem (CID 142010476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).