2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

C29H33NO5 — CID 3552471

IUPAC2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=CC(C)(C)CC(=O)C32)c(OC)c1
InChIInChI=1S/C29H33NO5/c1-18-25(28(32)35-14-13-19-9-7-6-8-10-19)26(21-12-11-20(33-4)15-24(21)34-5)27-22(30-18)16-29(2,3)17-23(27)31/h6-12,15-16,26-27,30H,13-14,17H2,1-5H3
InChIKeySPYVXSVFMYKBIK-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.95
Rot. Bonds7

About 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate

2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (PubChem CID 3552471) has the molecular formula C29H33NO5 and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
PubChem CID3552471
Molecular FormulaC29H33NO5
Molecular Weight475.59 g/mol
Exact Mass475.24
IUPAC Name2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=CC(C)(C)CC(=O)C32)c(OC)c1
InChIInChI=1S/C29H33NO5/c1-18-25(28(32)35-14-13-19-9-7-6-8-10-19)26(21-12-11-20(33-4)15-24(21)34-5)27-22(30-18)16-29(2,3)17-23(27)31/h6-12,15-16,26-27,30H,13-14,17H2,1-5H3
InChIKeySPYVXSVFMYKBIK-UHFFFAOYSA-N
XLogP4.95
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate with MolForge

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Related Compounds

2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1092138
2-phenylethyl 4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 3100141
2-phenylethyl (4S)-4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 1221016
propan-2-yl 4-(2-methoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4753351
benzyl 4-(3-bromophenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 5121806
benzyl 4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 3608071
2-phenylethyl 7-(4-chlorophenyl)-4-(2,3-dimethoxyphenyl)-2-methyl-5-oxo-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4572831
ethyl 4-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4750840
benzyl (4R)-4-(2,4-dimethoxyphenyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 1101054
propan-2-yl 4-(2,4-dimethoxyphenyl)-2-methyl-5-oxo-7-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4998847
ethyl 4-[4-[(4-fluorophenoxy)methyl]-3-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate
CID 4747972
2-phenylethyl 2-methyl-5-oxo-4-phenyl-4,4a,6,7-tetrahydro-1H-quinoline-3-carboxylate
CID 4081623

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate (CID 3552471) is 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is COc1ccc(C2C(C(=O)OCCc3ccccc3)=C(C)NC3=CC(C)(C)CC(=O)C32)c(OC)c1.
What is the InChIKey of 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
The InChIKey is SPYVXSVFMYKBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO5/c1-18-25(28(32)35-14-13-19-9-7-6-8-10-19)26(21-12-11-20(33-4)15-24(21)34-5)27-22(30-18)16-29(2,3)17-23(27)31/h6-12,15-16,26-27,30H,13-14,17H2,1-5H3.
What are the key properties of 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate?
2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate has a molecular weight of 475.59 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(2,4-dimethoxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,4a,6-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 3552471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).