4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide

C26H16Cl2FN3O2 — CID 4013388

IUPAC4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c(F)c1
InChIInChI=1S/C26H16Cl2FN3O2/c27-22-10-17(14-31-32-26(33)21-9-8-16(13-30)12-24(21)29)11-23(28)25(22)34-15-19-6-3-5-18-4-1-2-7-20(18)19/h1-12,14H,15H2,(H,32,33)
InChIKeyRJPSOKGBLAUUSQ-UHFFFAOYSA-N
MW492.34 g/mol
LogP6.50
Rot. Bonds6

About 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide

4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide (PubChem CID 4013388) has the molecular formula C26H16Cl2FN3O2 and a molecular weight of 492.34 g/mol. Its IUPAC name is 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide
PubChem CID4013388
Molecular FormulaC26H16Cl2FN3O2
Molecular Weight492.34 g/mol
Exact Mass491.06
IUPAC Name4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide
SMILESN#Cc1ccc(C(=O)NN=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c(F)c1
InChIInChI=1S/C26H16Cl2FN3O2/c27-22-10-17(14-31-32-26(33)21-9-8-16(13-30)12-24(21)29)11-23(28)25(22)34-15-19-6-3-5-18-4-1-2-7-20(18)19/h1-12,14H,15H2,(H,32,33)
InChIKeyRJPSOKGBLAUUSQ-UHFFFAOYSA-N
XLogP6.50
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.34
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-N-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 4534177
N-[[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-hydroxybenzamide
CID 4099852
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126059438
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 3351476
1-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethylthiourea
CID 3938363
4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
CID 3953048
2-bromo-N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 17245248
5-bromo-N-[(Z)-[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126022121
4-chloro-N-[(Z)-[3-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 94847929
N-[(E)-[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126318209
2-(4-chlorophenyl)-N-[(Z)-[3,5-diiodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126148819
2-chloro-N-[[3-chloro-4-[(2-cyanophenyl)methoxy]-5-methoxyphenyl]methylideneamino]pyridine-3-carboxamide
CID 4013417

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide?
The IUPAC name of 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide (CID 4013388) is 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide.
What is the SMILES notation for 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide?
The canonical SMILES for 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide is N#Cc1ccc(C(=O)NN=Cc2cc(Cl)c(OCc3cccc4ccccc34)c(Cl)c2)c(F)c1.
What is the InChIKey of 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide?
The InChIKey is RJPSOKGBLAUUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16Cl2FN3O2/c27-22-10-17(14-31-32-26(33)21-9-8-16(13-30)12-24(21)29)11-23(28)25(22)34-15-19-6-3-5-18-4-1-2-7-20(18)19/h1-12,14H,15H2,(H,32,33).
What are the key properties of 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide?
4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide has a molecular weight of 492.34 g/mol, XLogP of 6.50, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide is sourced from PubChem (CID 4013388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).