methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate

C18H17FN2O4 — CID 58608673

IUPACmethyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O4/c1-24-16-8-5-12(18(23)25-2)9-14(16)21-17(20)10-15(22)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyOCBBPSVXEPJPEZ-UHFFFAOYSA-N
MW344.34 g/mol
LogP2.88
Rot. Bonds6

About methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate

methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate (PubChem CID 58608673) has the molecular formula C18H17FN2O4 and a molecular weight of 344.34 g/mol. Its IUPAC name is methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
PubChem CID58608673
Molecular FormulaC18H17FN2O4
Molecular Weight344.34 g/mol
Exact Mass344.12
IUPAC Namemethyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate
SMILESCOC(=O)c1ccc(OC)c(/N=C(\N)CC(=O)c2ccc(F)cc2)c1
InChIInChI=1S/C18H17FN2O4/c1-24-16-8-5-12(18(23)25-2)9-14(16)21-17(20)10-15(22)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21)
InChIKeyOCBBPSVXEPJPEZ-UHFFFAOYSA-N
XLogP2.88
TPSA90.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.34
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate 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

methyl 3-[[1-amino-2-(2-methoxyphenoxy)ethylidene]amino]-4-methoxybenzoate
CID 18364959
methyl 3-[(1-amino-2-phenoxyethylidene)amino]-4-methoxybenzoate
CID 54202890
N'-(2,6-difluoro-4-methoxyphenyl)-3-(4-fluorophenyl)-3-oxopropanimidamide
CID 58608525
3-(4-fluorophenyl)-3-oxo-N'-(2,4,6-trifluorophenyl)propanimidamide
CID 58608758
3-[(1-amino-2-methoxyethylidene)amino]-4-methoxybenzoic acid
CID 154448738
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
methyl 3-[[amino-(4-nitrophenyl)methylidene]amino]-4-methoxybenzoate
CID 69119159
2-(5-fluoro-2-methoxyphenyl)guanidine
CID 82490728
4-O-[2-(4-fluorophenyl)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239651
methyl 3-[(1-amino-4-methoxy-2-phenylbutylidene)amino]-4-methoxybenzoate
CID 22663422
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N,N-dimethylbenzamide
CID 169365940
methyl 3-[[amino(2-bicyclo[2.2.1]heptanyl)methylidene]amino]-4-methoxybenzoate
CID 58484286

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate?
The IUPAC name of methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate (CID 58608673) is methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate.
What is the SMILES notation for methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate?
The canonical SMILES for methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate is COC(=O)c1ccc(OC)c(/N=C(\N)CC(=O)c2ccc(F)cc2)c1.
What is the InChIKey of methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate?
The InChIKey is OCBBPSVXEPJPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O4/c1-24-16-8-5-12(18(23)25-2)9-14(16)21-17(20)10-15(22)11-3-6-13(19)7-4-11/h3-9H,10H2,1-2H3,(H2,20,21).
What are the key properties of methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate?
methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate has a molecular weight of 344.34 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-amino-3-(4-fluorophenyl)-3-oxopropylidene]amino]-4-methoxybenzoate is sourced from PubChem (CID 58608673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).