6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one

C30H34ClF2NO4 — CID 88988872

IUPAC6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one
SMILESC=C(OCC)c1cn([C@H](COC2CCCCO2)C(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C30H34ClF2NO4/c1-5-36-19(4)23-16-34(27(18(2)3)17-38-28-11-6-7-12-37-28)26-15-25(32)21(14-22(26)30(23)35)13-20-9-8-10-24(31)29(20)33/h8-10,14-16,18,27-28H,4-7,11-13,17H2,1-3H3/t27-,28?/m1/s1
InChIKeyCVOXNATVOVEQFJ-QXPUDEPPSA-N
MW546.05 g/mol
LogP7.27
Rot. Bonds10

About 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one

6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one (PubChem CID 88988872) has the molecular formula C30H34ClF2NO4 and a molecular weight of 546.05 g/mol. Its IUPAC name is 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one.

Molecular Properties

Compound Name6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one
PubChem CID88988872
Molecular FormulaC30H34ClF2NO4
Molecular Weight546.05 g/mol
Exact Mass545.21
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one
SMILESC=C(OCC)c1cn([C@H](COC2CCCCO2)C(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O
InChIInChI=1S/C30H34ClF2NO4/c1-5-36-19(4)23-16-34(27(18(2)3)17-38-28-11-6-7-12-37-28)26-15-25(32)21(14-22(26)30(23)35)13-20-9-8-10-24(31)29(20)33/h8-10,14-16,18,27-28H,4-7,11-13,17H2,1-3H3/t27-,28?/m1/s1
InChIKeyCVOXNATVOVEQFJ-QXPUDEPPSA-N
XLogP7.27
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.05
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one?
The IUPAC name of 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one (CID 88988872) is 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one.
What is the SMILES notation for 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one?
The canonical SMILES for 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one is C=C(OCC)c1cn([C@H](COC2CCCCO2)C(C)C)c2cc(F)c(Cc3cccc(Cl)c3F)cc2c1=O.
What is the InChIKey of 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one?
The InChIKey is CVOXNATVOVEQFJ-QXPUDEPPSA-N. The full InChI is InChI=1S/C30H34ClF2NO4/c1-5-36-19(4)23-16-34(27(18(2)3)17-38-28-11-6-7-12-37-28)26-15-25(32)21(14-22(26)30(23)35)13-20-9-8-10-24(31)29(20)33/h8-10,14-16,18,27-28H,4-7,11-13,17H2,1-3H3/t27-,28?/m1/s1.
What are the key properties of 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one?
6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one has a molecular weight of 546.05 g/mol, XLogP of 7.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-chloro-2-fluorophenyl)methyl]-3-(1-ethoxyethenyl)-7-fluoro-1-[(2S)-3-methyl-1-(oxan-2-yloxy)butan-2-yl]quinolin-4-one is sourced from PubChem (CID 88988872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).