[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate

C21H24FNO2 — CID 132532198

IUPAC[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate
SMILESC=C(CCOC(=O)c1ccc(F)cc1)C(C)CN(C)c1ccccc1
InChIInChI=1S/C21H24FNO2/c1-16(17(2)15-23(3)20-7-5-4-6-8-20)13-14-25-21(24)18-9-11-19(22)12-10-18/h4-12,17H,1,13-15H2,2-3H3
InChIKeyQUFFARRRXAATQG-UHFFFAOYSA-N
MW341.43 g/mol
LogP4.70
Rot. Bonds8

About [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate

[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate (PubChem CID 132532198) has the molecular formula C21H24FNO2 and a molecular weight of 341.43 g/mol. Its IUPAC name is [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate
PubChem CID132532198
Molecular FormulaC21H24FNO2
Molecular Weight341.43 g/mol
Exact Mass341.18
IUPAC Name[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate
SMILESC=C(CCOC(=O)c1ccc(F)cc1)C(C)CN(C)c1ccccc1
InChIInChI=1S/C21H24FNO2/c1-16(17(2)15-23(3)20-7-5-4-6-8-20)13-14-25-21(24)18-9-11-19(22)12-10-18/h4-12,17H,1,13-15H2,2-3H3
InChIKeyQUFFARRRXAATQG-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253745
(2R)-2-methyl-3-(N-methylanilino)propanoic acid
CID 94253746
4-methylpentyl 4-fluorobenzoate
CID 579315
3-methyl-4-(N-methylanilino)butan-2-one
CID 174632669
1-(4-fluorophenyl)-N'-methyl-N'-phenylethane-1,2-diamine
CID 16792617
benzyl 2-methyl-3-(N-methylanilino)propanoate
CID 106484216
2-(N-methylanilino)ethyl 4-propanoylbenzoate
CID 59444962
ethyl 4-[2-hydroxypropyl(methyl)amino]benzoate
CID 101131905
3-oxobutyl benzoate
CID 10899468
2-(N-methylanilino)ethyl naphthalene-2-carboxylate
CID 70658913
methyl 3-[benzyl-[(4-fluorophenyl)methyl]amino]-2-methylpropanoate
CID 60612566
2-methylsulfanylethyl 4-fluorobenzoate
CID 78790536

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate?
The IUPAC name of [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate (CID 132532198) is [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate.
What is the SMILES notation for [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate?
The canonical SMILES for [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate is C=C(CCOC(=O)c1ccc(F)cc1)C(C)CN(C)c1ccccc1.
What is the InChIKey of [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate?
The InChIKey is QUFFARRRXAATQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO2/c1-16(17(2)15-23(3)20-7-5-4-6-8-20)13-14-25-21(24)18-9-11-19(22)12-10-18/h4-12,17H,1,13-15H2,2-3H3.
What are the key properties of [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate?
[4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate has a molecular weight of 341.43 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(N-methylanilino)-3-methylidenepentyl] 4-fluorobenzoate is sourced from PubChem (CID 132532198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).