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

C33H33NO4 — CID 2869892

IUPAC(4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H33NO4/c1-21-29(32(36)38-20-22-10-16-26(37-4)17-11-22)30(31-27(34-21)18-33(2,3)19-28(31)35)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,30,34H,18-20H2,1-4H3
InChIKeyKWRLMPIRYMLKEJ-UHFFFAOYSA-N
MW507.63 g/mol
LogP6.71
Rot. Bonds6

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

(4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 2869892) has the molecular formula C33H33NO4 and a molecular weight of 507.63 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
PubChem CID2869892
Molecular FormulaC33H33NO4
Molecular Weight507.63 g/mol
Exact Mass507.24
IUPAC Name(4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate
SMILESCOc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C33H33NO4/c1-21-29(32(36)38-20-22-10-16-26(37-4)17-11-22)30(31-27(34-21)18-33(2,3)19-28(31)35)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,30,34H,18-20H2,1-4H3
InChIKeyKWRLMPIRYMLKEJ-UHFFFAOYSA-N
XLogP6.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 2869892) is (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is COc1ccc(COC(=O)C2=C(C)NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
The InChIKey is KWRLMPIRYMLKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33NO4/c1-21-29(32(36)38-20-22-10-16-26(37-4)17-11-22)30(31-27(34-21)18-33(2,3)19-28(31)35)25-14-12-24(13-15-25)23-8-6-5-7-9-23/h5-17,30,34H,18-20H2,1-4H3.
What are the key properties of (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate?
(4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 507.63 g/mol, XLogP of 6.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl 2,7,7-trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 2869892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).