7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid

C22H28BrCl2NO4 — CID 91455490

IUPAC7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C22H28BrCl2NO4/c1-14(27)30-13-17-10-15(11-20(24)26-17)8-9-18-16(12-19(23)22(18)25)6-4-2-3-5-7-21(28)29/h2,4,10-11,16,18-19,22H,3,5-9,12-13H2,1H3,(H,28,29)/t16-,18+,19?,22?/m0/s1
InChIKeyMPWBZLALOICRNQ-LNXNTXSESA-N
MW521.28 g/mol
LogP5.94
Rot. Bonds11

About 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid

7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (PubChem CID 91455490) has the molecular formula C22H28BrCl2NO4 and a molecular weight of 521.28 g/mol. Its IUPAC name is 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
PubChem CID91455490
Molecular FormulaC22H28BrCl2NO4
Molecular Weight521.28 g/mol
Exact Mass519.06
IUPAC Name7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C22H28BrCl2NO4/c1-14(27)30-13-17-10-15(11-20(24)26-17)8-9-18-16(12-19(23)22(18)25)6-4-2-3-5-7-21(28)29/h2,4,10-11,16,18-19,22H,3,5-9,12-13H2,1H3,(H,28,29)/t16-,18+,19?,22?/m0/s1
InChIKeyMPWBZLALOICRNQ-LNXNTXSESA-N
XLogP5.94
TPSA76.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.28
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (CID 91455490) is 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is CC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1.
What is the InChIKey of 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The InChIKey is MPWBZLALOICRNQ-LNXNTXSESA-N. The full InChI is InChI=1S/C22H28BrCl2NO4/c1-14(27)30-13-17-10-15(11-20(24)26-17)8-9-18-16(12-19(23)22(18)25)6-4-2-3-5-7-21(28)29/h2,4,10-11,16,18-19,22H,3,5-9,12-13H2,1H3,(H,28,29)/t16-,18+,19?,22?/m0/s1.
What are the key properties of 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid has a molecular weight of 521.28 g/mol, XLogP of 5.94, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 91455490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).