methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

C27H27ClN2O6 — CID 999870

About methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate

methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (PubChem CID 999870) has the molecular formula C27H27ClN2O6 and a molecular weight of 510.97 g/mol. Its IUPAC name is methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

Molecular Properties

• Compound Name: methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• PubChem CID: 999870
• Molecular Formula: C27H27ClN2O6
• Molecular Weight: 510.97 g/mol
• Exact Mass: 510.16
• IUPAC Name: methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate
• SMILES: COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C27H27ClN2O6/c1-15-23(26(32)35-4)24(25-19(29-15)12-27(2,3)13-21(25)31)17-7-10-22(20(11-17)30(33)34)36-14-16-5-8-18(28)9-6-16/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1
• InChIKey: UJMKPNOLGTXDQS-XMMPIXPASA-N
• XLogP: 5.60
• TPSA: 107.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.97
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The IUPAC name of methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate (CID 999870) is methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate.

What is the SMILES notation for methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The canonical SMILES for methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is COC(=O)C1=C(C)NC2=C(C(=O)CC(C)(C)C2)[C@@H]1c1ccc(OCc2ccc(Cl)cc2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

The InChIKey is UJMKPNOLGTXDQS-XMMPIXPASA-N. The full InChI is InChI=1S/C27H27ClN2O6/c1-15-23(26(32)35-4)24(25-19(29-15)12-27(2,3)13-21(25)31)17-7-10-22(20(11-17)30(33)34)36-14-16-5-8-18(28)9-6-16/h5-11,24,29H,12-14H2,1-4H3/t24-/m1/s1.

What are the key properties of methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate?

methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate has a molecular weight of 510.97 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (4S)-4-[4-[(4-chlorophenyl)methoxy]-3-nitrophenyl]-2,7,7-trimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 999870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).