2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H29NO4 — CID 2866240

IUPAC2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H29NO4/c1-17-23(26(31)32-13-12-18-8-5-4-6-9-18)24(19-10-7-11-20(29)14-19)25-21(28-17)15-27(2,3)16-22(25)30/h4-11,14,24,28-29H,12-13,15-16H2,1-3H3
InChIKeyVXQSLJROCVZFJI-UHFFFAOYSA-N
MW431.53 g/mol
LogP4.78
Rot. Bonds5

About 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2866240) has the molecular formula C27H29NO4 and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2866240
Molecular FormulaC27H29NO4
Molecular Weight431.53 g/mol
Exact Mass431.21
IUPAC Name2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCCc2ccccc2)C(c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C27H29NO4/c1-17-23(26(31)32-13-12-18-8-5-4-6-9-18)24(19-10-7-11-20(29)14-19)25-21(28-17)15-27(2,3)16-22(25)30/h4-11,14,24,28-29H,12-13,15-16H2,1-3H3
InChIKeyVXQSLJROCVZFJI-UHFFFAOYSA-N
XLogP4.78
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (4S)-4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1101393
2-phenylethyl 2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3122631
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-phenyl-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110419
2-phenylethyl 4-(3-fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 2872905
2-phenylethyl (4R)-2,7,7-trimethyl-5-oxo-4-(3,4,5-trimethoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1110369
2-phenylethyl (4S)-4-(2,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38990130
2-methoxyethyl (4R)-2,7,7-trimethyl-4-(3-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 51400475
2-methoxyethyl (4R)-4-(3-iodophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 38989678
benzyl (4S)-4-(4-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1103058
benzyl 4-(3,4-dichlorophenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3091121
benzyl (4R)-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 1106970
ethyl 2,7,7-trimethyl-5-oxo-4-(3-phenoxyphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
CID 3107302

Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2866240) is 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCCc2ccccc2)C(c2cccc(O)c2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is VXQSLJROCVZFJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO4/c1-17-23(26(31)32-13-12-18-8-5-4-6-9-18)24(19-10-7-11-20(29)14-19)25-21(28-17)15-27(2,3)16-22(25)30/h4-11,14,24,28-29H,12-13,15-16H2,1-3H3.
What are the key properties of 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 431.53 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 4-(3-hydroxyphenyl)-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2866240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).