methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

C28H30ClNO5 — CID 4747938

About methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate

methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (PubChem CID 4747938) has the molecular formula C28H30ClNO5 and a molecular weight of 496.00 g/mol. Its IUPAC name is methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• PubChem CID: 4747938
• Molecular Formula: C28H30ClNO5
• Molecular Weight: 496.00 g/mol
• Exact Mass: 495.18
• IUPAC Name: methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate
• SMILES: C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(COc3ccc(Cl)cc3)c2)C1C(=O)OC
• InChI: InChI=1S/C28H30ClNO5/c1-16-24(27(32)34-5)25(26-21(30-16)13-28(2,3)14-22(26)31)17-6-11-23(33-4)18(12-17)15-35-20-9-7-19(29)8-10-20/h6-12,24-25,30H,1,13-15H2,2-5H3
• InChIKey: RGPVXHNFTIFEGC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.00
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The IUPAC name of methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate (CID 4747938) is methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate.

What is the SMILES notation for methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The canonical SMILES for methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is C=C1NC2=C(C(=O)CC(C)(C)C2)C(c2ccc(OC)c(COc3ccc(Cl)cc3)c2)C1C(=O)OC.

What is the InChIKey of methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

The InChIKey is RGPVXHNFTIFEGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClNO5/c1-16-24(27(32)34-5)25(26-21(30-16)13-28(2,3)14-22(26)31)17-6-11-23(33-4)18(12-17)15-35-20-9-7-19(29)8-10-20/h6-12,24-25,30H,1,13-15H2,2-5H3.

What are the key properties of methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate?

methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate has a molecular weight of 496.00 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[(4-chlorophenoxy)methyl]-4-methoxyphenyl]-7,7-dimethyl-2-methylidene-5-oxo-3,4,6,8-tetrahydro-1H-quinoline-3-carboxylate is sourced from PubChem (CID 4747938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).