[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C33H26N2O5 — CID 2407466

IUPAC[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H26N2O5/c1-21(36)24-11-8-12-25(19-24)34-32(37)31(23-9-4-3-5-10-23)40-33(38)28-20-30(22-15-17-26(39-2)18-16-22)35-29-14-7-6-13-27(28)29/h3-20,31H,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyOPXYZFCMKJCPRU-HKBQPEDESA-N
MW530.58 g/mol
LogP6.65
Rot. Bonds8

About [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 2407466) has the molecular formula C33H26N2O5 and a molecular weight of 530.58 g/mol. Its IUPAC name is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID2407466
Molecular FormulaC33H26N2O5
Molecular Weight530.58 g/mol
Exact Mass530.18
IUPAC Name[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)O[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)c3ccccc3n2)cc1
InChIInChI=1S/C33H26N2O5/c1-21(36)24-11-8-12-25(19-24)34-32(37)31(23-9-4-3-5-10-23)40-33(38)28-20-30(22-15-17-26(39-2)18-16-22)35-29-14-7-6-13-27(28)29/h3-20,31H,1-2H3,(H,34,37)/t31-/m0/s1
InChIKeyOPXYZFCMKJCPRU-HKBQPEDESA-N
XLogP6.65
TPSA94.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.58
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-methylquinoline-4-carboxylate
CID 16508788
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 2-thiophen-2-ylquinoline-4-carboxylate
CID 23766266
[(1R)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 126183479
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23794735
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)acetate
CID 8011293
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 1H-indole-3-carboxylate
CID 8606163
[2-(3-methylanilino)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 17261984
[(2R)-1-anilino-1-oxopropan-2-yl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 7825067
[1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[4-(difluoromethoxy)phenyl]quinoline-4-carboxylate
CID 4003521
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-phenylquinoline-4-carboxylate
CID 7866906
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 7395361
[2-(3-methoxyanilino)-2-oxo-1-phenylethyl] 3-methoxynaphthalene-2-carboxylate
CID 4104730

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 2407466) is [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)O[C@H](C(=O)Nc3cccc(C(C)=O)c3)c3ccccc3)c3ccccc3n2)cc1.
What is the InChIKey of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is OPXYZFCMKJCPRU-HKBQPEDESA-N. The full InChI is InChI=1S/C33H26N2O5/c1-21(36)24-11-8-12-25(19-24)34-32(37)31(23-9-4-3-5-10-23)40-33(38)28-20-30(22-15-17-26(39-2)18-16-22)35-29-14-7-6-13-27(28)29/h3-20,31H,1-2H3,(H,34,37)/t31-/m0/s1.
What are the key properties of [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 530.58 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(3-acetylanilino)-2-oxo-1-phenylethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 2407466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).