ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

C26H25FN2O6 — CID 86578415

IUPACethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIInChI=1S/C26H25FN2O6/c1-2-35-26(33)24(31)14-23(30)21-16-29(15-17-3-5-18(27)6-4-17)22-13-19(7-8-20(22)25(21)32)28-9-11-34-12-10-28/h3-8,13-14,16,30H,2,9-12,15H2,1H3/b23-14-
InChIKeyYTMFDCWIBOOKQG-UCQKPKSFSA-N
MW480.49 g/mol
LogP3.06
Rot. Bonds7

About ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate

ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 86578415) has the molecular formula C26H25FN2O6 and a molecular weight of 480.49 g/mol. Its IUPAC name is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID86578415
Molecular FormulaC26H25FN2O6
Molecular Weight480.49 g/mol
Exact Mass480.17
IUPAC Nameethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate
SMILESCCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O
InChIInChI=1S/C26H25FN2O6/c1-2-35-26(33)24(31)14-23(30)21-16-29(15-17-3-5-18(27)6-4-17)22-13-19(7-8-20(22)25(21)32)28-9-11-34-12-10-28/h3-8,13-14,16,30H,2,9-12,15H2,1H3/b23-14-
InChIKeyYTMFDCWIBOOKQG-UCQKPKSFSA-N
XLogP3.06
TPSA98.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.49
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate (CID 86578415) is ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is CCOC(=O)C(=O)/C=C(\O)c1cn(Cc2ccc(F)cc2)c2cc(N3CCOCC3)ccc2c1=O.
What is the InChIKey of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is YTMFDCWIBOOKQG-UCQKPKSFSA-N. The full InChI is InChI=1S/C26H25FN2O6/c1-2-35-26(33)24(31)14-23(30)21-16-29(15-17-3-5-18(27)6-4-17)22-13-19(7-8-20(22)25(21)32)28-9-11-34-12-10-28/h3-8,13-14,16,30H,2,9-12,15H2,1H3/b23-14-.
What are the key properties of ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate?
ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 480.49 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-4-[1-[(4-fluorophenyl)methyl]-7-morpholin-4-yl-4-oxoquinolin-3-yl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 86578415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).