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

C29H33NO3 — CID 71453824

IUPAC2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H33NO3/c1-18(2)17-33-28(32)25-19(3)30-23-15-29(4,5)16-24(31)27(23)26(25)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,18,26,30H,15-17H2,1-5H3
InChIKeyWYHUPOLWGOCERL-UHFFFAOYSA-N
MW443.59 g/mol
LogP6.16
Rot. Bonds5

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

2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 71453824) has the molecular formula C29H33NO3 and a molecular weight of 443.59 g/mol. Its IUPAC name is 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID71453824
Molecular FormulaC29H33NO3
Molecular Weight443.59 g/mol
Exact Mass443.25
IUPAC Name2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C29H33NO3/c1-18(2)17-33-28(32)25-19(3)30-23-15-29(4,5)16-24(31)27(23)26(25)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,18,26,30H,15-17H2,1-5H3
InChIKeyWYHUPOLWGOCERL-UHFFFAOYSA-N
XLogP6.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.59
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 71453824) is 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is CC1=C(C(=O)OCC(C)C)C(c2ccc(-c3ccccc3)cc2)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is WYHUPOLWGOCERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO3/c1-18(2)17-33-28(32)25-19(3)30-23-15-29(4,5)16-24(31)27(23)26(25)22-13-11-21(12-14-22)20-9-7-6-8-10-20/h6-14,18,26,30H,15-17H2,1-5H3.
What are the key properties of 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 443.59 g/mol, XLogP of 6.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 71453824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).