ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate

C26H30FN3O3 — CID 66960251

IUPACethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
SMILESCCOC(=O)C(=Cc1ccc(-n2cnc(C)c2)c(OC)c1)CCCNCc1cccc(F)c1
InChIInChI=1S/C26H30FN3O3/c1-4-33-26(31)22(8-6-12-28-16-21-7-5-9-23(27)14-21)13-20-10-11-24(25(15-20)32-3)30-17-19(2)29-18-30/h5,7,9-11,13-15,17-18,28H,4,6,8,12,16H2,1-3H3
InChIKeyDKVVVRSFCCSUCD-UHFFFAOYSA-N
MW451.54 g/mol
LogP4.84
Rot. Bonds11

About ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate

ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate (PubChem CID 66960251) has the molecular formula C26H30FN3O3 and a molecular weight of 451.54 g/mol. Its IUPAC name is ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate.

Molecular Properties

Compound Nameethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
PubChem CID66960251
Molecular FormulaC26H30FN3O3
Molecular Weight451.54 g/mol
Exact Mass451.23
IUPAC Nameethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate
SMILESCCOC(=O)C(=Cc1ccc(-n2cnc(C)c2)c(OC)c1)CCCNCc1cccc(F)c1
InChIInChI=1S/C26H30FN3O3/c1-4-33-26(31)22(8-6-12-28-16-21-7-5-9-23(27)14-21)13-20-10-11-24(25(15-20)32-3)30-17-19(2)29-18-30/h5,7,9-11,13-15,17-18,28H,4,6,8,12,16H2,1-3H3
InChIKeyDKVVVRSFCCSUCD-UHFFFAOYSA-N
XLogP4.84
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.54
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The IUPAC name of ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate (CID 66960251) is ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate.
What is the SMILES notation for ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The canonical SMILES for ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate is CCOC(=O)C(=Cc1ccc(-n2cnc(C)c2)c(OC)c1)CCCNCc1cccc(F)c1.
What is the InChIKey of ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
The InChIKey is DKVVVRSFCCSUCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN3O3/c1-4-33-26(31)22(8-6-12-28-16-21-7-5-9-23(27)14-21)13-20-10-11-24(25(15-20)32-3)30-17-19(2)29-18-30/h5,7,9-11,13-15,17-18,28H,4,6,8,12,16H2,1-3H3.
What are the key properties of ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate?
ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate has a molecular weight of 451.54 g/mol, XLogP of 4.84, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3-fluorophenyl)methylamino]-2-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pentanoate is sourced from PubChem (CID 66960251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).