2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

C24H18FN3O4 — CID 4661995

IUPAC2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C24H18FN3O4/c25-20-6-2-3-7-21(20)28-23(30)15-32-22-8-4-1-5-16(22)13-17(14-26)24(31)27-18-9-11-19(29)12-10-18/h1-13,29H,15H2,(H,27,31)(H,28,30)
InChIKeyVEDNMRBZJWQOSA-UHFFFAOYSA-N
MW431.42 g/mol
LogP4.09
Rot. Bonds7

About 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide

2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (PubChem CID 4661995) has the molecular formula C24H18FN3O4 and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
PubChem CID4661995
Molecular FormulaC24H18FN3O4
Molecular Weight431.42 g/mol
Exact Mass431.13
IUPAC Name2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide
SMILESN#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1ccc(O)cc1
InChIInChI=1S/C24H18FN3O4/c25-20-6-2-3-7-21(20)28-23(30)15-32-22-8-4-1-5-16(22)13-17(14-26)24(31)27-18-9-11-19(29)12-10-18/h1-13,29H,15H2,(H,27,31)(H,28,30)
InChIKeyVEDNMRBZJWQOSA-UHFFFAOYSA-N
XLogP4.09
TPSA111.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 54.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-chloro-2-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126269666
(E)-2-cyano-N-(4-hydroxyphenyl)-3-[2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126048686
2-cyano-3-(2-fluorophenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 4517104
(E)-2-cyano-N-(4-fluorophenyl)-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6089228
(E)-2-cyano-N-(4-ethoxyphenyl)-3-[2-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 6157841
(E)-3-[3-bromo-5-ethoxy-4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 126382370
2-cyano-3-[2-[2-(4-methoxyanilino)-2-oxoethoxy]phenyl]-N-phenylprop-2-enamide
CID 3402415
(E)-3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 126053567
(Z)-N-(4-chlorophenyl)-2-cyano-3-[2-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]prop-2-enamide
CID 126259892
3-[2-(2-anilino-2-oxoethoxy)phenyl]-2-cyano-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 4710761
(E)-2-cyano-3-[2-[2-(2,3-dimethylanilino)-2-oxoethoxy]phenyl]-N-(4-ethoxyphenyl)prop-2-enamide
CID 126257138
2-cyano-3-[4-[2-(2-fluoroanilino)-2-oxoethoxy]-3-methoxyphenyl]-N-phenylprop-2-enamide
CID 3929011

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The IUPAC name of 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide (CID 4661995) is 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide.
What is the SMILES notation for 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The canonical SMILES for 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is N#CC(=Cc1ccccc1OCC(=O)Nc1ccccc1F)C(=O)Nc1ccc(O)cc1.
What is the InChIKey of 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
The InChIKey is VEDNMRBZJWQOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN3O4/c25-20-6-2-3-7-21(20)28-23(30)15-32-22-8-4-1-5-16(22)13-17(14-26)24(31)27-18-9-11-19(29)12-10-18/h1-13,29H,15H2,(H,27,31)(H,28,30).
What are the key properties of 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide?
2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide has a molecular weight of 431.42 g/mol, XLogP of 4.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-[2-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-N-(4-hydroxyphenyl)prop-2-enamide is sourced from PubChem (CID 4661995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).