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

C21H26BrCl2NO5 — CID 90965611

IUPAC7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(OC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C21H26BrCl2NO5/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1
InChIKeyYSBBTBQBERTDHJ-FTLXFRSTSA-N
MW523.25 g/mol
LogP5.39
Rot. Bonds11

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

7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (PubChem CID 90965611) has the molecular formula C21H26BrCl2NO5 and a molecular weight of 523.25 g/mol. Its IUPAC name is 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
PubChem CID90965611
Molecular FormulaC21H26BrCl2NO5
Molecular Weight523.25 g/mol
Exact Mass521.04
IUPAC Name7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(OC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C21H26BrCl2NO5/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1
InChIKeyYSBBTBQBERTDHJ-FTLXFRSTSA-N
XLogP5.39
TPSA85.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.25
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid (CID 90965611) is 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is CC(=O)OCc1cc(OC[C@H]2C(Cl)C(Br)C[C@@H]2CC=CCCCC(=O)O)cc(Cl)n1.
What is the InChIKey of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
The InChIKey is YSBBTBQBERTDHJ-FTLXFRSTSA-N. The full InChI is InChI=1S/C21H26BrCl2NO5/c1-13(26)29-11-15-9-16(10-19(23)25-15)30-12-17-14(8-18(22)21(17)24)6-4-2-3-5-7-20(27)28/h2,4,9-10,14,17-18,21H,3,5-8,11-12H2,1H3,(H,27,28)/t14-,17+,18?,21?/m0/s1.
What are the key properties of 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid?
7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid has a molecular weight of 523.25 g/mol, XLogP of 5.39, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 90965611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).