2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline

C54H57Cl3N6O8 — CID 123382253

About 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline

2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline (PubChem CID 123382253) has the molecular formula C54H57Cl3N6O8 and a molecular weight of 1024.44 g/mol. Its IUPAC name is 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline.

Molecular Properties

• Compound Name: 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline
• PubChem CID: 123382253
• Molecular Formula: C54H57Cl3N6O8
• Molecular Weight: 1024.44 g/mol
• Exact Mass: 1022.33
• IUPAC Name: 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline
• SMILES: COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCC1CCN(C(=O)CCl)CC1.COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCC1CCNCC1.O=C(Cl)CCl
• InChI: InChI=1S/C27H28ClN3O4.C25H27N3O3.C2H2Cl2O/c1-17-9-19-3-4-21(11-20(19)10-17)35-27-22-12-24(33-2)25(13-23(22)29-16-30-27)34-15-18-5-7-31(8-6-18)26(32)14-28;1-16-9-18-3-4-20(11-19(18)10-16)31-25-21-12-23(29-2)24(13-22(21)27-15-28-25)30-14-17-5-7-26-8-6-17;3-1-2(4)5/h3-4,10-13,16,18H,5-9,14-15H2,1-2H3;3-4,10-13,15,17,26H,5-9,14H2,1-2H3;1H2
• InChIKey: YABBIBHVKNDUHC-UHFFFAOYSA-N
• XLogP: 11.01
• TPSA: 156.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1024.44
LogP ≤ 5	11.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline?

The IUPAC name of 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline (CID 123382253) is 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline.

What is the SMILES notation for 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline?

The canonical SMILES for 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline is COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCC1CCN(C(=O)CCl)CC1.COc1cc2c(Oc3ccc4c(c3)C=C(C)C4)ncnc2cc1OCC1CCNCC1.O=C(Cl)CCl.

What is the InChIKey of 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline?

The InChIKey is YABBIBHVKNDUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O4.C25H27N3O3.C2H2Cl2O/c1-17-9-19-3-4-21(11-20(19)10-17)35-27-22-12-24(33-2)25(13-23(22)29-16-30-27)34-15-18-5-7-31(8-6-18)26(32)14-28;1-16-9-18-3-4-20(11-19(18)10-16)31-25-21-12-23(29-2)24(13-22(21)27-15-28-25)30-14-17-5-7-26-8-6-17;3-1-2(4)5/h3-4,10-13,16,18H,5-9,14-15H2,1-2H3;3-4,10-13,15,17,26H,5-9,14H2,1-2H3;1H2.

What are the key properties of 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline?

2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline has a molecular weight of 1024.44 g/mol, XLogP of 11.01, 14 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloroacetyl chloride;2-chloro-1-[4-[[6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]quinazolin-7-yl]oxymethyl]piperidin-1-yl]ethanone;6-methoxy-4-[(2-methyl-1H-inden-5-yl)oxy]-7-(piperidin-4-ylmethoxy)quinazoline is sourced from PubChem (CID 123382253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).