5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one

C23H21F2NO4 — CID 155106719

IUPAC5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one
SMILESCOc1ccc(Cn2cc(C(=O)/C=C/CCCO)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C23H21F2NO4/c1-30-16-8-6-15(7-9-16)13-26-14-17(20(28)5-3-2-4-12-27)23(29)21-18(24)10-11-19(25)22(21)26/h3,5-11,14,27H,2,4,12-13H2,1H3/b5-3+
InChIKeyFZWAVOGWKQMHKR-HWKANZROSA-N
MW413.42 g/mol
LogP3.85
Rot. Bonds8

About 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one

5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one (PubChem CID 155106719) has the molecular formula C23H21F2NO4 and a molecular weight of 413.42 g/mol. Its IUPAC name is 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one.

Molecular Properties

Compound Name5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one
PubChem CID155106719
Molecular FormulaC23H21F2NO4
Molecular Weight413.42 g/mol
Exact Mass413.14
IUPAC Name5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one
SMILESCOc1ccc(Cn2cc(C(=O)/C=C/CCCO)c(=O)c3c(F)ccc(F)c32)cc1
InChIInChI=1S/C23H21F2NO4/c1-30-16-8-6-15(7-9-16)13-26-14-17(20(28)5-3-2-4-12-27)23(29)21-18(24)10-11-19(25)22(21)26/h3,5-11,14,27H,2,4,12-13H2,1H3/b5-3+
InChIKeyFZWAVOGWKQMHKR-HWKANZROSA-N
XLogP3.85
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5,8-difluoro-N-[(1S)-2-hydroxycyclopentyl]-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxamide
CID 155106723
5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxo-N-piperidin-1-ylquinoline-3-carboxamide
CID 71734602
ethyl 5,8-difluoro-4-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]quinoline-3-carboxylate
CID 68559575
8-fluoro-1-[[4-(4-methoxyphenyl)phenyl]methyl]-4-oxoquinoline-3-carboxylic acid
CID 24967424
1-(chloromethyl)-4-methoxybenzene;5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylic acid;ethyl 5,8-difluoro-1-[(4-methoxyphenyl)methyl]-4-oxoquinoline-3-carboxylate;ethyl 5,8-difluoro-4-oxo-1H-quinoline-3-carboxylate
CID 158803760
1-[[4-[(2Z)-2-[(Z)-but-2-enylidene]hydrazinyl]phenyl]methyl]-5,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 143941862
1-[(4-ethoxyphenyl)methyl]-5,8-difluoro-3-[1-(1H-pyrazol-5-ylamino)ethenyl]quinolin-4-one
CID 155106805
5-fluoro-1-[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 3069741
4-fluoro-N-(3-fluoropiperidin-4-yl)-1-[(4-methoxyphenyl)methyl]indole-3-carboxamide;hydrochloride
CID 135312927
5,8-difluoro-N-(furan-2-ylmethyl)-1-[(4-methoxyphenyl)methyl]-4-oxocinnoline-3-carboxamide
CID 118055369
1-[[4-(hydroxymethyl)phenyl]methyl]-5-(4-methoxyphenyl)pyridin-2-one
CID 69349835
6-methoxy-3-(4-methoxybenzoyl)-1-[(4-methoxyphenyl)methyl]quinolin-4-one
CID 20864686

Frequently Asked Questions

What is the IUPAC name of 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one?
The IUPAC name of 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one (CID 155106719) is 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one.
What is the SMILES notation for 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one?
The canonical SMILES for 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one is COc1ccc(Cn2cc(C(=O)/C=C/CCCO)c(=O)c3c(F)ccc(F)c32)cc1.
What is the InChIKey of 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one?
The InChIKey is FZWAVOGWKQMHKR-HWKANZROSA-N. The full InChI is InChI=1S/C23H21F2NO4/c1-30-16-8-6-15(7-9-16)13-26-14-17(20(28)5-3-2-4-12-27)23(29)21-18(24)10-11-19(25)22(21)26/h3,5-11,14,27H,2,4,12-13H2,1H3/b5-3+.
What are the key properties of 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one?
5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one has a molecular weight of 413.42 g/mol, XLogP of 3.85, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8-difluoro-3-[(E)-6-hydroxyhex-2-enoyl]-1-[(4-methoxyphenyl)methyl]quinolin-4-one is sourced from PubChem (CID 155106719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).