[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate

C20H26BrCl2NO3 — CID 58182398

IUPAC[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
SMILESCCC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1
InChIInChI=1S/C20H26BrCl2NO3/c1-3-4-5-6-7-14-8-18(21)20(23)17(14)12-27-16-9-15(11-26-13(2)25)24-19(22)10-16/h5-6,9-10,14,17-18,20H,3-4,7-8,11-12H2,1-2H3/b6-5-/t14-,17+,18?,20?/m0/s1
InChIKeyMQKBQOGZKGQBME-YTSGAZDZSA-N
MW479.24 g/mol
LogP5.93
Rot. Bonds9

About [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate

[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate (PubChem CID 58182398) has the molecular formula C20H26BrCl2NO3 and a molecular weight of 479.24 g/mol. Its IUPAC name is [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
PubChem CID58182398
Molecular FormulaC20H26BrCl2NO3
Molecular Weight479.24 g/mol
Exact Mass477.05
IUPAC Name[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate
SMILESCCC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1
InChIInChI=1S/C20H26BrCl2NO3/c1-3-4-5-6-7-14-8-18(21)20(23)17(14)12-27-16-9-15(11-26-13(2)25)24-19(22)10-16/h5-6,9-10,14,17-18,20H,3-4,7-8,11-12H2,1-2H3/b6-5-/t14-,17+,18?,20?/m0/s1
InChIKeyMQKBQOGZKGQBME-YTSGAZDZSA-N
XLogP5.93
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.24
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(Z)-7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 57845608
[4-[2-[(1R,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]ethyl]-6-chloro-2-pyridinyl]methyl acetate;yttrium
CID 57929828
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium
CID 58182397
(Z)-7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 59798296
(Z)-7-[(1S,2R)-4-bromo-3-chloro-2-[2-[2-chloro-6-(prop-1-en-2-yloxymethyl)-4-pyridinyl]ethyl]cyclopentyl]hept-5-enoic acid
CID 89302733
7-[(1S,2S)-2-[[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]oxymethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 90965611
7-[(1S,2R)-2-[2-[2-(acetyloxymethyl)-6-chloro-4-pyridinyl]ethyl]-4-bromo-3-chlorocyclopentyl]hept-5-enoic acid
CID 91455490
[4-[2-[(1R,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]ethyl]-6-chloro-2-pyridinyl]methyl acetate
CID 57929829

Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The IUPAC name of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate (CID 58182398) is [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate.
What is the SMILES notation for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The canonical SMILES for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate is CCC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1.
What is the InChIKey of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
The InChIKey is MQKBQOGZKGQBME-YTSGAZDZSA-N. The full InChI is InChI=1S/C20H26BrCl2NO3/c1-3-4-5-6-7-14-8-18(21)20(23)17(14)12-27-16-9-15(11-26-13(2)25)24-19(22)10-16/h5-6,9-10,14,17-18,20H,3-4,7-8,11-12H2,1-2H3/b6-5-/t14-,17+,18?,20?/m0/s1.
What are the key properties of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate?
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate has a molecular weight of 479.24 g/mol, XLogP of 5.93, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate is sourced from PubChem (CID 58182398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).