methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate

C28H24N2O3 — CID 164897797

IUPACmethyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate
SMILESCOC(=O)/C=C/CC(C(=O)Nc1cccc2cccnc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N2O3/c1-33-26(31)14-6-12-24(22-17-15-21(16-18-22)20-8-3-2-4-9-20)28(32)30-25-13-5-10-23-11-7-19-29-27(23)25/h2-11,13-19,24H,12H2,1H3,(H,30,32)/b14-6+
InChIKeyVCGOAOSELHAUKQ-MKMNVTDBSA-N
MW436.51 g/mol
LogP5.74
Rot. Bonds7

About methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate

methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate (PubChem CID 164897797) has the molecular formula C28H24N2O3 and a molecular weight of 436.51 g/mol. Its IUPAC name is methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate.

Molecular Properties

Compound Namemethyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate
PubChem CID164897797
Molecular FormulaC28H24N2O3
Molecular Weight436.51 g/mol
Exact Mass436.18
IUPAC Namemethyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate
SMILESCOC(=O)/C=C/CC(C(=O)Nc1cccc2cccnc12)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C28H24N2O3/c1-33-26(31)14-6-12-24(22-17-15-21(16-18-22)20-8-3-2-4-9-20)28(32)30-25-13-5-10-23-11-7-19-29-27(23)25/h2-11,13-19,24H,12H2,1H3,(H,30,32)/b14-6+
InChIKeyVCGOAOSELHAUKQ-MKMNVTDBSA-N
XLogP5.74
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.51
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S)-2,3-diphenyl-N-quinolin-8-ylbutanamide
CID 132555346
1-[(1R)-2-hydroxy-1-(4-methoxyphenyl)ethyl]-3-quinolin-8-ylurea
CID 95285871
2-methyl-5-phenyl-N-quinolin-8-ylpentanamide
CID 175900489
(3R)-3-(4-bromophenyl)-2-[(1S)-1-(4-bromophenyl)ethyl]-N-quinolin-8-ylbutanamide
CID 132555355
dimethyl (E)-but-2-enedioate;1,10-phenanthroline;platinum
CID 10896613
2-[ethoxy(methoxy)methyl]-3-methyl-N-quinolin-8-ylbutanamide
CID 102340503
methyl (E)-6-oxo-6-quinolin-8-ylhex-2-enoate
CID 167613038
(2S)-2-amino-3-methyl-N-quinolin-8-ylbutanamide
CID 22690765
(2S)-2-(dimethylamino)-N-quinolin-8-ylpropanamide
CID 59003766
(2R)-2-amino-N-quinolin-8-ylpentanamide
CID 103813268
2-ethenyl-3-ethyl-N-quinolin-8-ylpentanamide
CID 175955746
3-(3,4-dihydroxyphenyl)-2-methyl-N-quinolin-8-ylpropanamide
CID 84578370

Frequently Asked Questions

What is the IUPAC name of methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate?
The IUPAC name of methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate (CID 164897797) is methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate.
What is the SMILES notation for methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate?
The canonical SMILES for methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate is COC(=O)/C=C/CC(C(=O)Nc1cccc2cccnc12)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate?
The InChIKey is VCGOAOSELHAUKQ-MKMNVTDBSA-N. The full InChI is InChI=1S/C28H24N2O3/c1-33-26(31)14-6-12-24(22-17-15-21(16-18-22)20-8-3-2-4-9-20)28(32)30-25-13-5-10-23-11-7-19-29-27(23)25/h2-11,13-19,24H,12H2,1H3,(H,30,32)/b14-6+.
What are the key properties of methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate?
methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate has a molecular weight of 436.51 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-6-oxo-5-(4-phenylphenyl)-6-(quinolin-8-ylamino)hex-2-enoate is sourced from PubChem (CID 164897797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).