4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide

C26H21F2N3O3 — CID 3953048

IUPAC4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
SMILESC=CCc1cc(C=NNC(=O)c2ccc(C#N)cc2F)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O3/c1-3-4-20-11-19(15-30-31-26(32)22-10-7-18(14-29)12-23(22)28)13-24(33-2)25(20)34-16-17-5-8-21(27)9-6-17/h3,5-13,15H,1,4,16H2,2H3,(H,31,32)
InChIKeyZZQQEXOHYOMQAL-UHFFFAOYSA-N
MW461.47 g/mol
LogP4.92
Rot. Bonds9

About 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide

4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide (PubChem CID 3953048) has the molecular formula C26H21F2N3O3 and a molecular weight of 461.47 g/mol. Its IUPAC name is 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
PubChem CID3953048
Molecular FormulaC26H21F2N3O3
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Name4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide
SMILESC=CCc1cc(C=NNC(=O)c2ccc(C#N)cc2F)cc(OC)c1OCc1ccc(F)cc1
InChIInChI=1S/C26H21F2N3O3/c1-3-4-20-11-19(15-30-31-26(32)22-10-7-18(14-29)12-23(22)28)13-24(33-2)25(20)34-16-17-5-8-21(27)9-6-17/h3,5-13,15H,1,4,16H2,2H3,(H,31,32)
InChIKeyZZQQEXOHYOMQAL-UHFFFAOYSA-N
XLogP4.92
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126222799
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-4-chlorobenzamide
CID 126197488
(NZ)-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylidene]hydroxylamine
CID 126081313
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]acetamide
CID 126020310
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126238706
N-[(Z)-[3-ethoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377691
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-2-chloropyridine-3-carboxamide
CID 3641765
N-[[4-[(4-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 4085557
N-[(E)-[3-ethoxy-4-[(4-nitrophenyl)methoxy]-5-prop-2-enylphenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126253071
N-[(Z)-[4-[(2S)-butan-2-yl]oxy-3-methoxyphenyl]methylideneamino]-4-cyano-2-fluorobenzamide
CID 7275704
4-cyano-N-[[3,5-dichloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-fluorobenzamide
CID 4013388
2,4-dichloro-N-[(E)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]benzamide
CID 96885111

Frequently Asked Questions

What is the IUPAC name of 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide?
The IUPAC name of 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide (CID 3953048) is 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide?
The canonical SMILES for 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide is C=CCc1cc(C=NNC(=O)c2ccc(C#N)cc2F)cc(OC)c1OCc1ccc(F)cc1.
What is the InChIKey of 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide?
The InChIKey is ZZQQEXOHYOMQAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N3O3/c1-3-4-20-11-19(15-30-31-26(32)22-10-7-18(14-29)12-23(22)28)13-24(33-2)25(20)34-16-17-5-8-21(27)9-6-17/h3,5-13,15H,1,4,16H2,2H3,(H,31,32).
What are the key properties of 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide?
4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide has a molecular weight of 461.47 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-2-fluoro-N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methylideneamino]benzamide is sourced from PubChem (CID 3953048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).