ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate

C27H25NO4 — CID 71460684

IUPACethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC(C)C)ccc2c1=O
InChIInChI=1S/C27H25NO4/c1-4-31-27(30)24-25(20-12-8-11-19(15-20)18-9-6-5-7-10-18)28-23-16-21(32-17(2)3)13-14-22(23)26(24)29/h5-17H,4H2,1-3H3,(H,28,29)
InChIKeyDMKPGGFJBGJJCE-UHFFFAOYSA-N
MW427.50 g/mol
LogP5.83
Rot. Bonds6

About ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate

ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate (PubChem CID 71460684) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate
PubChem CID71460684
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Nameethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate
SMILESCCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC(C)C)ccc2c1=O
InChIInChI=1S/C27H25NO4/c1-4-31-27(30)24-25(20-12-8-11-19(15-20)18-9-6-5-7-10-18)28-23-16-21(32-17(2)3)13-14-22(23)26(24)29/h5-17H,4H2,1-3H3,(H,28,29)
InChIKeyDMKPGGFJBGJJCE-UHFFFAOYSA-N
XLogP5.83
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

Nequinate
CID 26383
7-Methoxy-2-phenyl-quinolin-4-ol
CID 289743
6-Butyl-4-hydroxy-3-methoxycarbonyl-7-beta-phenoxyethoxyquinoline
CID 193550
6-butyl-3-ethyl-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
CID 56925542
6-butyl-3-iodo-2-methyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
CID 56925756
6-fluoro-7-methoxy-2-methyl-3-[4-[4-(trifluoromethoxy)phenoxy]phenyl]-1H-quinolin-4-one
CID 86573311
ethyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 132553883
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877888
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877891
methyl 4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893
6-butyl-3-ethyl-7-(2-phenoxyethoxy)-1H-quinolin-4-one
CID 140877895
methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate
CID 140877917

Frequently Asked Questions

What is the IUPAC name of ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate?
The IUPAC name of ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate (CID 71460684) is ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate is CCOC(=O)c1c(-c2cccc(-c3ccccc3)c2)[nH]c2cc(OC(C)C)ccc2c1=O.
What is the InChIKey of ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate?
The InChIKey is DMKPGGFJBGJJCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO4/c1-4-31-27(30)24-25(20-12-8-11-19(15-20)18-9-6-5-7-10-18)28-23-16-21(32-17(2)3)13-14-22(23)26(24)29/h5-17H,4H2,1-3H3,(H,28,29).
What are the key properties of ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate?
ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate has a molecular weight of 427.50 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-oxo-2-(3-phenylphenyl)-7-propan-2-yloxy-1H-quinoline-3-carboxylate is sourced from PubChem (CID 71460684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).