4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide

C22H23FN2O3 — CID 18434318

IUPAC4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide
SMILESCN(C/C=C/COc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1F)C1CC1
InChIInChI=1S/C22H23FN2O3/c1-25(18-9-10-18)12-2-3-13-28-20-11-8-17(14-19(20)23)21(26)15-4-6-16(7-5-15)22(24)27/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,24,27)/b3-2+
InChIKeyLOSXPORJNAZLGC-NSCUHMNNSA-N
MW382.44 g/mol
LogP3.18
Rot. Bonds9

About 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide

4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide (PubChem CID 18434318) has the molecular formula C22H23FN2O3 and a molecular weight of 382.44 g/mol. Its IUPAC name is 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide.

Molecular Properties

Compound Name4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide
PubChem CID18434318
Molecular FormulaC22H23FN2O3
Molecular Weight382.44 g/mol
Exact Mass382.17
IUPAC Name4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide
SMILESCN(C/C=C/COc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1F)C1CC1
InChIInChI=1S/C22H23FN2O3/c1-25(18-9-10-18)12-2-3-13-28-20-11-8-17(14-19(20)23)21(26)15-4-6-16(7-5-15)22(24)27/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,24,27)/b3-2+
InChIKeyLOSXPORJNAZLGC-NSCUHMNNSA-N
XLogP3.18
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]phenyl]acetonitrile
CID 140978700
4-[4-[(E)-4-(cyclopropylmethylamino)but-2-enoxy]-3-fluorobenzoyl]benzonitrile
CID 70162171
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzoic acid
CID 102741131
4-[2-[cyclopropyl(methyl)amino]ethoxy]-3-fluorobenzenecarboximidamide
CID 102740175
3-fluoro-4-(piperidin-2-ylmethoxy)benzamide
CID 62349426
[3-bromo-4-[(E)-4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-(4-bromophenyl)methanone
CID 68737945
1-[3-fluoro-4-[4-[methyl(prop-2-enyl)amino]but-2-enoxy]phenyl]-5,9-dimethyldeca-2,4,8-trien-1-one
CID 54377297
(3-fluoro-4-methoxyphenyl)-(4-fluorophenyl)methanone
CID 3021160
4-(difluoromethoxy)-3-fluorobenzamide
CID 90825397
(2,4-difluorophenyl)-[4-[(E)-4-(dimethylamino)but-2-enoxy]-2,5-difluorophenyl]methanone;hydrochloride
CID 18434262
3-fluoro-4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22318837
4-[(2-ethyl-4-methyl-1,3-oxazol-5-yl)methoxy]-3-fluorobenzamide
CID 146144104

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide?
The IUPAC name of 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide (CID 18434318) is 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide.
What is the SMILES notation for 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide?
The canonical SMILES for 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide is CN(C/C=C/COc1ccc(C(=O)c2ccc(C(N)=O)cc2)cc1F)C1CC1.
What is the InChIKey of 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide?
The InChIKey is LOSXPORJNAZLGC-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H23FN2O3/c1-25(18-9-10-18)12-2-3-13-28-20-11-8-17(14-19(20)23)21(26)15-4-6-16(7-5-15)22(24)27/h2-8,11,14,18H,9-10,12-13H2,1H3,(H2,24,27)/b3-2+.
What are the key properties of 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide?
4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide has a molecular weight of 382.44 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoxy]-3-fluorobenzoyl]benzamide is sourced from PubChem (CID 18434318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).