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

C20H25BrCl2NO3Y- — CID 58182397

IUPAC[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium
SMILES[CH2-]CC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1.[Y]
InChIInChI=1S/C20H25BrCl2NO3.Y/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,1,3-4,7-8,11-12H2,2H3;/q-1;/b6-5-;/t14-,17+,18?,20?;/m0./s1
InChIKeyMJICLKIBABARNN-AXGURRMASA-N
MW567.14 g/mol
LogP5.74
Rot. Bonds9

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

[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium (PubChem CID 58182397) has the molecular formula C20H25BrCl2NO3Y- and a molecular weight of 567.14 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;yttrium.

Molecular Properties

Compound Name[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium
PubChem CID58182397
Molecular FormulaC20H25BrCl2NO3Y-
Molecular Weight567.14 g/mol
Exact Mass564.95
IUPAC Name[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium
SMILES[CH2-]CC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1.[Y]
InChIInChI=1S/C20H25BrCl2NO3.Y/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,1,3-4,7-8,11-12H2,2H3;/q-1;/b6-5-;/t14-,17+,18?,20?;/m0./s1
InChIKeyMJICLKIBABARNN-AXGURRMASA-N
XLogP5.74
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.14
LogP ≤ 55.74
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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;yttrium?
The IUPAC name of [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium (CID 58182397) is [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium.
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;yttrium?
The canonical SMILES for [4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium is [CH2-]CC/C=C\C[C@H]1CC(Br)C(Cl)[C@@H]1COc1cc(Cl)nc(COC(C)=O)c1.[Y].
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;yttrium?
The InChIKey is MJICLKIBABARNN-AXGURRMASA-N. The full InChI is InChI=1S/C20H25BrCl2NO3.Y/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,1,3-4,7-8,11-12H2,2H3;/q-1;/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;yttrium?
[4-[[(1S,5S)-3-bromo-2-chloro-5-[(Z)-hex-2-enyl]cyclopentyl]methoxy]-6-chloro-2-pyridinyl]methyl acetate;yttrium has a molecular weight of 567.14 g/mol, XLogP of 5.74, 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;yttrium is sourced from PubChem (CID 58182397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).