(2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

C37H26Cl5NO5 — CID 165341076

About (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate

(2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 165341076) has the molecular formula C37H26Cl5NO5 and a molecular weight of 741.88 g/mol. Its IUPAC name is (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
• PubChem CID: 165341076
• Molecular Formula: C37H26Cl5NO5
• Molecular Weight: 741.88 g/mol
• Exact Mass: 739.03
• IUPAC Name: (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate
• SMILES: O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C37H26Cl5NO5/c38-30-31(39)33(41)35(34(42)32(30)40)48-36(44)29(18-21-14-16-23(17-15-21)46-19-22-8-2-1-3-9-22)43-37(45)47-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,43,45)/t29-/m0/s1
• InChIKey: BQOVNJMNVNBLMW-LJAQVGFWSA-N
• XLogP: 10.59
• TPSA: 73.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	10.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?

The IUPAC name of (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate (CID 165341076) is (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate.

What is the SMILES notation for (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?

The canonical SMILES for (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is O=C(N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?

The InChIKey is BQOVNJMNVNBLMW-LJAQVGFWSA-N. The full InChI is InChI=1S/C37H26Cl5NO5/c38-30-31(39)33(41)35(34(42)32(30)40)48-36(44)29(18-21-14-16-23(17-15-21)46-19-22-8-2-1-3-9-22)43-37(45)47-20-28-26-12-6-4-10-24(26)25-11-5-7-13-27(25)28/h1-17,28-29H,18-20H2,(H,43,45)/t29-/m0/s1.

What are the key properties of (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate?

(2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 741.88 g/mol, XLogP of 10.59, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentachlorophenyl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 165341076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).