(2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate

C29H30ClF3N2O7 — CID 138480328

About (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate

(2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate (PubChem CID 138480328) has the molecular formula C29H30ClF3N2O7 and a molecular weight of 611.01 g/mol. Its IUPAC name is (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate.

Molecular Properties

• Compound Name: (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate
• PubChem CID: 138480328
• Molecular Formula: C29H30ClF3N2O7
• Molecular Weight: 611.01 g/mol
• Exact Mass: 610.17
• IUPAC Name: (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate
• SMILES: C=CCOC(=O)C[C@H](NC(=O)[C@H]1CCCCN(C(=O)Oc2ccccc2Cl)C1)C(=O)COc1c(C)c(F)cc(F)c1F
• InChI: InChI=1S/C29H30ClF3N2O7/c1-3-12-40-25(37)14-22(23(36)16-41-27-17(2)20(31)13-21(32)26(27)33)34-28(38)18-8-6-7-11-35(15-18)29(39)42-24-10-5-4-9-19(24)30/h3-5,9-10,13,18,22H,1,6-8,11-12,14-16H2,2H3,(H,34,38)/t18-,22-/m0/s1
• InChIKey: CCPIQELXLAJWMJ-AVRDEDQJSA-N
• XLogP: 4.92
• TPSA: 111.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.01
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate?

The IUPAC name of (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate (CID 138480328) is (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate.

What is the SMILES notation for (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate?

The canonical SMILES for (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate is C=CCOC(=O)C[C@H](NC(=O)[C@H]1CCCCN(C(=O)Oc2ccccc2Cl)C1)C(=O)COc1c(C)c(F)cc(F)c1F.

What is the InChIKey of (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate?

The InChIKey is CCPIQELXLAJWMJ-AVRDEDQJSA-N. The full InChI is InChI=1S/C29H30ClF3N2O7/c1-3-12-40-25(37)14-22(23(36)16-41-27-17(2)20(31)13-21(32)26(27)33)34-28(38)18-8-6-7-11-35(15-18)29(39)42-24-10-5-4-9-19(24)30/h3-5,9-10,13,18,22H,1,6-8,11-12,14-16H2,2H3,(H,34,38)/t18-,22-/m0/s1.

What are the key properties of (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate?

(2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate has a molecular weight of 611.01 g/mol, XLogP of 4.92, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-chlorophenyl) (3S)-3-[[(3S)-1,4-dioxo-1-prop-2-enoxy-5-(2,3,5-trifluoro-6-methylphenoxy)pentan-3-yl]carbamoyl]azepane-1-carboxylate is sourced from PubChem (CID 138480328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).