2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

C28H25NO5 — CID 4232915

IUPAC2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2coc3ccccc3c2=O)C2C(=O)CCC=C2N1
InChIInChI=1S/C28H25NO5/c1-17-24(28(32)33-15-14-18-8-3-2-4-9-18)25(26-21(29-17)11-7-12-22(26)30)20-16-34-23-13-6-5-10-19(23)27(20)31/h2-6,8-11,13,16,25-26,29H,7,12,14-15H2,1H3
InChIKeyQDRRDJOECLMRQW-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.40
Rot. Bonds5

About 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate

2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4232915) has the molecular formula C28H25NO5 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID4232915
Molecular FormulaC28H25NO5
Molecular Weight455.51 g/mol
Exact Mass455.17
IUPAC Name2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2coc3ccccc3c2=O)C2C(=O)CCC=C2N1
InChIInChI=1S/C28H25NO5/c1-17-24(28(32)33-15-14-18-8-3-2-4-9-18)25(26-21(29-17)11-7-12-22(26)30)20-16-34-23-13-6-5-10-19(23)27(20)31/h2-6,8-11,13,16,25-26,29H,7,12,14-15H2,1H3
InChIKeyQDRRDJOECLMRQW-UHFFFAOYSA-N
XLogP4.40
TPSA85.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623
2-phenylethyl 2-methyl-5-oxo-4-[4-(trifluoromethyl)phenyl]-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4750732
methyl 2-methyl-4-naphthalen-1-yl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4079042
2-phenylethyl (4R,7R)-2-methyl-4-(6-methyl-4-oxochromen-3-yl)-5-oxo-7-thiophen-2-yl-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1262385
2-methoxyethyl 6-methyl-2-oxo-4-(4-oxo-6-phenylchromen-3-yl)-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 54582888
ethyl 4-(4-hydroxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3320281
propan-2-yl 4-(2-chlorophenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 3670987
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3552471
oxolan-2-ylmethyl 2-methyl-5-oxo-4-(4-phenylphenyl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4258915
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
6-O-methyl 3-O-propyl (4R,6S,7S)-2,7-dimethyl-5-oxo-4-(4-oxochromen-3-yl)-4,6,7,8-tetrahydro-1H-quinoline-3,6-dicarboxylate
CID 29049328
2-phenylethyl (4S)-6-methyl-2-oxo-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 743217

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate (CID 4232915) is 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2coc3ccccc3c2=O)C2C(=O)CCC=C2N1.
What is the InChIKey of 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is QDRRDJOECLMRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25NO5/c1-17-24(28(32)33-15-14-18-8-3-2-4-9-18)25(26-21(29-17)11-7-12-22(26)30)20-16-34-23-13-6-5-10-19(23)27(20)31/h2-6,8-11,13,16,25-26,29H,7,12,14-15H2,1H3.
What are the key properties of 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate?
2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-methyl-5-oxo-4-(4-oxochromen-3-yl)-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4232915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).