heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate

C32H35ClFNO6 — CID 175043345

About heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate

heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate (PubChem CID 175043345) has the molecular formula C32H35ClFNO6 and a molecular weight of 584.08 g/mol. Its IUPAC name is heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.

Molecular Properties

• Compound Name: heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
• PubChem CID: 175043345
• Molecular Formula: C32H35ClFNO6
• Molecular Weight: 584.08 g/mol
• Exact Mass: 583.21
• IUPAC Name: heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate
• SMILES: CCCCCCCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1
• InChI: InChI=1S/C32H35ClFNO6/c1-2-3-4-5-6-14-40-30(37)15-21-8-7-13-35(19-21)32(39)27(20-36)22-9-11-25-26(18-31(38)41-29(25)16-22)24-12-10-23(34)17-28(24)33/h9-12,16-18,20-21,27H,2-8,13-15,19H2,1H3/t21-,27+/m1/s1
• InChIKey: YFOOVFFHIMJHFV-ZBLYBZFDSA-N
• XLogP: 6.68
• TPSA: 93.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.08
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?

The IUPAC name of heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate (CID 175043345) is heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate.

What is the SMILES notation for heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?

The canonical SMILES for heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is CCCCCCCOC(=O)C[C@H]1CCCN(C(=O)[C@@H](C=O)c2ccc3c(-c4ccc(F)cc4Cl)cc(=O)oc3c2)C1.

What is the InChIKey of heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?

The InChIKey is YFOOVFFHIMJHFV-ZBLYBZFDSA-N. The full InChI is InChI=1S/C32H35ClFNO6/c1-2-3-4-5-6-14-40-30(37)15-21-8-7-13-35(19-21)32(39)27(20-36)22-9-11-25-26(18-31(38)41-29(25)16-22)24-12-10-23(34)17-28(24)33/h9-12,16-18,20-21,27H,2-8,13-15,19H2,1H3/t21-,27+/m1/s1.

What are the key properties of heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate?

heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate has a molecular weight of 584.08 g/mol, XLogP of 6.68, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for heptyl 2-[(3R)-1-[(2R)-2-[4-(2-chloro-4-fluorophenyl)-2-oxochromen-7-yl]-3-oxopropanoyl]piperidin-3-yl]acetate is sourced from PubChem (CID 175043345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).