methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate

C28H30FNO2 — CID 123852456

IUPACmethyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate
SMILESC=NC(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)OC)C(C)C(C)c1ccccc1
InChIInChI=1S/C28H30FNO2/c1-19(21-11-7-5-8-12-21)20(2)25(28(31)32-4)26(22-13-9-6-10-14-22)27(30-3)23-15-17-24(29)18-16-23/h5-20,25-27H,3H2,1-2,4H3
InChIKeyJDTXDBLBAOAFAG-UHFFFAOYSA-N
MW431.55 g/mol
LogP6.58
Rot. Bonds9

About methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate

methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate (PubChem CID 123852456) has the molecular formula C28H30FNO2 and a molecular weight of 431.55 g/mol. Its IUPAC name is methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate
PubChem CID123852456
Molecular FormulaC28H30FNO2
Molecular Weight431.55 g/mol
Exact Mass431.23
IUPAC Namemethyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate
SMILESC=NC(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)OC)C(C)C(C)c1ccccc1
InChIInChI=1S/C28H30FNO2/c1-19(21-11-7-5-8-12-21)20(2)25(28(31)32-4)26(22-13-9-6-10-14-22)27(30-3)23-15-17-24(29)18-16-23/h5-20,25-27H,3H2,1-2,4H3
InChIKeyJDTXDBLBAOAFAG-UHFFFAOYSA-N
XLogP6.58
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.55
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
Methyl 3-((diphenylmethylene)amino)-4-(2,4,5-trifluorophenyl)butanoate
CID 164888169
Methyl 4-[4-[amino-(3-fluorophenyl)methyl]phenyl]butanoate
CID 10518395
Methyl 4-[4-[amino-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10566203
Methyl 4-[4-[azido-(4-fluorophenyl)methyl]phenyl]butanoate
CID 10592303
Methyl 4-[4-[azido-(2-fluorophenyl)methyl]phenyl]butanoate
CID 10616174
Methyl 4-[4-[azido-(3-fluorophenyl)methyl]phenyl]butanoate
CID 10639906
Methyl 4-[4-[amino-(2-fluorophenyl)methyl]phenyl]butanoate
CID 10709430
Methyl 4-[4-[1-amino-3-(3-fluorophenyl)propyl]phenyl]butanoate
CID 67800603
Methyl 4-[4-[1-amino-3-(4-fluorophenyl)propyl]phenyl]butanoate
CID 67802636
methyl 2-[1-benzyl-4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-3-yl]acetate
CID 68883247
methyl (2S,4R)-1-[(4-propan-2-ylphenyl)methyl]-2-[4-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 69070094

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate?
The IUPAC name of methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate (CID 123852456) is methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate.
What is the SMILES notation for methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate?
The canonical SMILES for methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate is C=NC(c1ccc(F)cc1)C(c1ccccc1)C(C(=O)OC)C(C)C(C)c1ccccc1.
What is the InChIKey of methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate?
The InChIKey is JDTXDBLBAOAFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO2/c1-19(21-11-7-5-8-12-21)20(2)25(28(31)32-4)26(22-13-9-6-10-14-22)27(30-3)23-15-17-24(29)18-16-23/h5-20,25-27H,3H2,1-2,4H3.
What are the key properties of methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate?
methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate has a molecular weight of 431.55 g/mol, XLogP of 6.58, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-fluorophenyl)-2-(methylideneamino)-1-phenylethyl]-3-methyl-4-phenylpentanoate is sourced from PubChem (CID 123852456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).