ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one

C27H31NO3 — CID 142989768

IUPACethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one
SMILESCC.CC.CC1CC(=O)c2ccccc2N1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3.2C2H6/c1-16-15-22(25)20-9-5-6-10-21(20)24(16)23(26)17-11-13-19(14-12-17)27-18-7-3-2-4-8-18;2*1-2/h2-14,16H,15H2,1H3;2*1-2H3
InChIKeyUKMPHEXKNFASHV-UHFFFAOYSA-N
MW417.55 g/mol
LogP7.15
Rot. Bonds3

About ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one

ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one (PubChem CID 142989768) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one.

Molecular Properties

Compound Nameethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one
PubChem CID142989768
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one
SMILESCC.CC.CC1CC(=O)c2ccccc2N1C(=O)c1ccc(Oc2ccccc2)cc1
InChIInChI=1S/C23H19NO3.2C2H6/c1-16-15-22(25)20-9-5-6-10-21(20)24(16)23(26)17-11-13-19(14-12-17)27-18-7-3-2-4-8-18;2*1-2/h2-14,16H,15H2,1H3;2*1-2H3
InChIKeyUKMPHEXKNFASHV-UHFFFAOYSA-N
XLogP7.15
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one?
The IUPAC name of ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one (CID 142989768) is ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one.
What is the SMILES notation for ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one?
The canonical SMILES for ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one is CC.CC.CC1CC(=O)c2ccccc2N1C(=O)c1ccc(Oc2ccccc2)cc1.
What is the InChIKey of ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one?
The InChIKey is UKMPHEXKNFASHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3.2C2H6/c1-16-15-22(25)20-9-5-6-10-21(20)24(16)23(26)17-11-13-19(14-12-17)27-18-7-3-2-4-8-18;2*1-2/h2-14,16H,15H2,1H3;2*1-2H3.
What are the key properties of ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one?
ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one has a molecular weight of 417.55 g/mol, XLogP of 7.15, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methyl-1-(4-phenoxybenzoyl)-2,3-dihydroquinolin-4-one is sourced from PubChem (CID 142989768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).