ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate

C51H56Cl2F3NO10 — CID 161194943

About ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate

ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate (PubChem CID 161194943) has the molecular formula C51H56Cl2F3NO10 and a molecular weight of 970.91 g/mol. Its IUPAC name is ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
• PubChem CID: 161194943
• Molecular Formula: C51H56Cl2F3NO10
• Molecular Weight: 970.91 g/mol
• Exact Mass: 969.32
• IUPAC Name: ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate
• SMILES: CCOC(=O)C(/C=N/[C@H](CO)C(C)C)=C(O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.CCOC(=O)C1=CC([C@H](CO)C(C)C)c2cc(OC)c(Cc3cccc(Cl)c3F)cc2C1=O
• InChI: InChI=1S/C26H28ClFO5.C25H28ClF2NO5/c1-5-33-26(31)20-11-17(21(13-29)14(2)3)18-12-23(32-4)16(10-19(18)25(20)30)9-15-7-6-8-22(27)24(15)28;1-5-34-25(32)18(12-29-21(13-30)14(2)3)24(31)17-10-16(22(33-4)11-20(17)27)9-15-7-6-8-19(26)23(15)28/h6-8,10-12,14,17,21,29H,5,9,13H2,1-4H3;6-8,10-12,14,21,30-31H,5,9,13H2,1-4H3/b;24-18?,29-12+/t17?,21-;21-/m11/s1
• InChIKey: YZYDHDSNKLASTP-FALAFKNFSA-N
• XLogP: 10.25
• TPSA: 161.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.91
LogP ≤ 5	10.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?

The IUPAC name of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate (CID 161194943) is ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate.

What is the SMILES notation for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?

The canonical SMILES for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate is CCOC(=O)C(/C=N/[C@H](CO)C(C)C)=C(O)c1cc(Cc2cccc(Cl)c2F)c(OC)cc1F.CCOC(=O)C1=CC([C@H](CO)C(C)C)c2cc(OC)c(Cc3cccc(Cl)c3F)cc2C1=O.

What is the InChIKey of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?

The InChIKey is YZYDHDSNKLASTP-FALAFKNFSA-N. The full InChI is InChI=1S/C26H28ClFO5.C25H28ClF2NO5/c1-5-33-26(31)20-11-17(21(13-29)14(2)3)18-12-23(32-4)16(10-19(18)25(20)30)9-15-7-6-8-22(27)24(15)28;1-5-34-25(32)18(12-29-21(13-30)14(2)3)24(31)17-10-16(22(33-4)11-20(17)27)9-15-7-6-8-19(26)23(15)28/h6-8,10-12,14,17,21,29H,5,9,13H2,1-4H3;6-8,10-12,14,21,30-31H,5,9,13H2,1-4H3/b;24-18?,29-12+/t17?,21-;21-/m11/s1.

What are the key properties of ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate?

ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate has a molecular weight of 970.91 g/mol, XLogP of 10.25, 18 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[(3-chloro-2-fluorophenyl)methyl]-2-fluoro-4-methoxyphenyl]-3-hydroxy-2-[[(2S)-1-hydroxy-3-methylbutan-2-yl]iminomethyl]prop-2-enoate;ethyl 7-[(3-chloro-2-fluorophenyl)methyl]-4-[(2R)-1-hydroxy-3-methylbutan-2-yl]-6-methoxy-1-oxo-4H-naphthalene-2-carboxylate is sourced from PubChem (CID 161194943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).