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

C22H28BrCl2NO5 — CID 59651014

IUPAC(Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C22H28BrCl2NO5/c1-13(27)31-12-15-10-14(11-18(24)26-15)8-9-16-17(22(30)20(23)21(16)25)6-4-2-3-5-7-19(28)29/h2,4,10-11,16-17,20-22,30H,3,5-9,12H2,1H3,(H,28,29)/b4-2-/t16-,17-,20?,21?,22?/m1/s1
InChIKeyLWRPACNLDNWOAM-PPFICMOWSA-N
MW537.28 g/mol
LogP4.91
Rot. Bonds11

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

(Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid (PubChem CID 59651014) has the molecular formula C22H28BrCl2NO5 and a molecular weight of 537.28 g/mol. Its IUPAC name is (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name(Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
PubChem CID59651014
Molecular FormulaC22H28BrCl2NO5
Molecular Weight537.28 g/mol
Exact Mass535.05
IUPAC Name(Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid
SMILESCC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C22H28BrCl2NO5/c1-13(27)31-12-15-10-14(11-18(24)26-15)8-9-16-17(22(30)20(23)21(16)25)6-4-2-3-5-7-19(28)29/h2,4,10-11,16-17,20-22,30H,3,5-9,12H2,1H3,(H,28,29)/b4-2-/t16-,17-,20?,21?,22?/m1/s1
InChIKeyLWRPACNLDNWOAM-PPFICMOWSA-N
XLogP4.91
TPSA96.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.28
LogP ≤ 54.91
H-Bond Donors ≤ 52
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 (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The IUPAC name of (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid (CID 59651014) is (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid.
What is the SMILES notation for (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The canonical SMILES for (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid is CC(=O)OCc1cc(CC[C@H]2C(Cl)C(Br)C(O)[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1.
What is the InChIKey of (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
The InChIKey is LWRPACNLDNWOAM-PPFICMOWSA-N. The full InChI is InChI=1S/C22H28BrCl2NO5/c1-13(27)31-12-15-10-14(11-18(24)26-15)8-9-16-17(22(30)20(23)21(16)25)6-4-2-3-5-7-19(28)29/h2,4,10-11,16-17,20-22,30H,3,5-9,12H2,1H3,(H,28,29)/b4-2-/t16-,17-,20?,21?,22?/m1/s1.
What are the key properties of (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid?
(Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid has a molecular weight of 537.28 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-7-[(1R,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chloro-5-hydroxycyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 59651014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).