ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C29H32ClNO5 — CID 4172481

About ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 4172481) has the molecular formula C29H32ClNO5 and a molecular weight of 510.03 g/mol. Its IUPAC name is ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 4172481
• Molecular Formula: C29H32ClNO5
• Molecular Weight: 510.03 g/mol
• Exact Mass: 509.20
• IUPAC Name: ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(COc2ccccc2Cl)c1
• InChI: InChI=1S/C29H32ClNO5/c1-6-35-28(33)25-17(2)31-21-14-29(3,4)15-22(32)27(21)26(25)18-11-12-23(34-5)19(13-18)16-36-24-10-8-7-9-20(24)30/h7-13,26,31H,6,14-16H2,1-5H3
• InChIKey: ZMMBVPJGNLIJHD-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.03
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 4172481) is ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)C1c1ccc(OC)c(COc2ccccc2Cl)c1.

What is the InChIKey of ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is ZMMBVPJGNLIJHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClNO5/c1-6-35-28(33)25-17(2)31-21-14-29(3,4)15-22(32)27(21)26(25)18-11-12-23(34-5)19(13-18)16-36-24-10-8-7-9-20(24)30/h7-13,26,31H,6,14-16H2,1-5H3.

What are the key properties of ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 510.03 g/mol, XLogP of 6.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 4172481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).