benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

C26H27NO5 — CID 2848200

IUPACbenzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C26H27NO5/c1-3-31-22-14-18(12-13-20(22)28)24-23(26(30)32-15-17-8-5-4-6-9-17)16(2)27-19-10-7-11-21(29)25(19)24/h4-6,8-9,12-14,24,27-28H,3,7,10-11,15H2,1-2H3
InChIKeyMVQSKHLFLDIIKX-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.50
Rot. Bonds6

About benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate

benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 2848200) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
PubChem CID2848200
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Namebenzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
SMILESCCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O
InChIInChI=1S/C26H27NO5/c1-3-31-22-14-18(12-13-20(22)28)24-23(26(30)32-15-17-8-5-4-6-9-17)16(2)27-19-10-7-11-21(29)25(19)24/h4-6,8-9,12-14,24,27-28H,3,7,10-11,15H2,1-2H3
InChIKeyMVQSKHLFLDIIKX-UHFFFAOYSA-N
XLogP4.50
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

propyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2848500
benzyl (4S)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1049311
benzyl (4S,7S)-4-(3-ethoxy-4-hydroxyphenyl)-7-(4-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113426
ethyl (4R)-4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101390
(4-methoxyphenyl)methyl (4R)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113121
benzyl 4-(3,4-difluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 2872759
benzyl (4R)-4-(3,4-dichlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1112778
[(2S)-oxolan-2-yl]methyl (4R)-4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1113338
benzyl 4-(3-methoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3105921
2-methoxyethyl 4-(3-methoxy-4-phenylmethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 3122674
benzyl (4S)-4-(4-acetyloxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1101362
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 647137

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The IUPAC name of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate (CID 2848200) is benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate.
What is the SMILES notation for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The canonical SMILES for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is CCOc1cc(C2C(C(=O)OCc3ccccc3)=C(C)NC3=C2C(=O)CCC3)ccc1O.
What is the InChIKey of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
The InChIKey is MVQSKHLFLDIIKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-3-31-22-14-18(12-13-20(22)28)24-23(26(30)32-15-17-8-5-4-6-9-17)16(2)27-19-10-7-11-21(29)25(19)24/h4-6,8-9,12-14,24,27-28H,3,7,10-11,15H2,1-2H3.
What are the key properties of benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate?
benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 433.50 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(3-ethoxy-4-hydroxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 2848200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).