(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

C23H30BrCl2NO3 — CID 89302733

IUPAC(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
SMILESC=C(C)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C23H30BrCl2NO3/c1-15(2)30-14-18-11-16(12-21(25)27-18)9-10-19-17(13-20(24)23(19)26)7-5-3-4-6-8-22(28)29/h3,5,11-12,17,19-20,23H,1,4,6-10,13-14H2,2H3,(H,28,29)/b5-3-/t17-,19+,20?,23?/m0/s1
InChIKeyYBYBVEGVIZJZLF-ULLBZBDNSA-N
MW519.31 g/mol
LogP6.93
Rot. Bonds12

About (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

(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 (PubChem CID 89302733) has the molecular formula C23H30BrCl2NO3 and a molecular weight of 519.31 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89302733
Molecular FormulaC23H30BrCl2NO3
Molecular Weight519.31 g/mol
Exact Mass517.08
IUPAC Name(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
SMILESC=C(C)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1
InChIInChI=1S/C23H30BrCl2NO3/c1-15(2)30-14-18-11-16(12-21(25)27-18)9-10-19-17(13-20(24)23(19)26)7-5-3-4-6-8-22(28)29/h3,5,11-12,17,19-20,23H,1,4,6-10,13-14H2,2H3,(H,28,29)/b5-3-/t17-,19+,20?,23?/m0/s1
InChIKeyYBYBVEGVIZJZLF-ULLBZBDNSA-N
XLogP6.93
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.31
LogP ≤ 56.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', '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-[(1S,2R)-4-bromo-3-chloro-2-[2-[2-chloro-6-(prop-1-en-2-yloxymethyl)-4-pyridinyl]ethyl]cyclopentyl]hept-5-enoic acid?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C=C(C)OCc1cc(CC[C@H]2C(Cl)C(Br)C[C@@H]2C/C=C\CCCC(=O)O)cc(Cl)n1.
What is the InChIKey of (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?
The InChIKey is YBYBVEGVIZJZLF-ULLBZBDNSA-N. The full InChI is InChI=1S/C23H30BrCl2NO3/c1-15(2)30-14-18-11-16(12-21(25)27-18)9-10-19-17(13-20(24)23(19)26)7-5-3-4-6-8-22(28)29/h3,5,11-12,17,19-20,23H,1,4,6-10,13-14H2,2H3,(H,28,29)/b5-3-/t17-,19+,20?,23?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 519.31 g/mol, XLogP of 6.93, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89302733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).