7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid

C22H27BrO5 — CID 88741726

IUPAC7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid
SMILESO=C(O)C(O)(O)CC=C=CC[C@H]1CCC[C@@H]1/C=C/CCOc1ccc(Br)cc1
InChIInChI=1S/C22H27BrO5/c23-19-11-13-20(14-12-19)28-16-5-3-8-18-10-6-9-17(18)7-2-1-4-15-22(26,27)21(24)25/h2-4,8,11-14,17-18,26-27H,5-7,9-10,15-16H2,(H,24,25)/b8-3+/t1?,17-,18-/m0/s1
InChIKeyYIJIYBQZHKTETI-NZKURRNLSA-N
MW451.36 g/mol
LogP4.45
Rot. Bonds10

About 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid

7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid (PubChem CID 88741726) has the molecular formula C22H27BrO5 and a molecular weight of 451.36 g/mol. Its IUPAC name is 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid.

Molecular Properties

Compound Name7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid
PubChem CID88741726
Molecular FormulaC22H27BrO5
Molecular Weight451.36 g/mol
Exact Mass450.10
IUPAC Name7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid
SMILESO=C(O)C(O)(O)CC=C=CC[C@H]1CCC[C@@H]1/C=C/CCOc1ccc(Br)cc1
InChIInChI=1S/C22H27BrO5/c23-19-11-13-20(14-12-19)28-16-5-3-8-18-10-6-9-17(18)7-2-1-4-15-22(26,27)21(24)25/h2-4,8,11-14,17-18,26-27H,5-7,9-10,15-16H2,(H,24,25)/b8-3+/t1?,17-,18-/m0/s1
InChIKeyYIJIYBQZHKTETI-NZKURRNLSA-N
XLogP4.45
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.36
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(1R,2S)-2-[(E)-4-(4-butylphenoxy)but-1-enyl]cyclopentyl]-2,2,3-trihydroxyhepta-4,5-dienoic acid
CID 88840274
7-[(1R,2R)-2-[(E)-4-(4-fluorophenoxy)but-1-enyl]-5-oxocyclopentyl]-2,2-bis(oxan-2-yloxy)hepta-4,5-dienoic acid
CID 18603616
methyl 7-[(1R,2R,3R)-3-ethyl-5-oxo-2-[(E)-4-phenoxybut-1-enyl]cyclopentyl]-2-hydroxyhepta-4,5-dienoate
CID 88518648
4-[2-(4-bromophenoxy)ethoxy]benzoic acid
CID 20984535
4-(4-bromophenoxy)-2-(cyclopropylcarbamoyl)-2-methylbutanoic acid
CID 114900440
3-(4-bromophenoxy)-N-cyclobutyl-N-(2-hydroxyethyl)propanamide
CID 102684243
1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 43171031
(3S)-1-[3-(4-bromophenoxy)propanoyl]piperidine-3-carboxylic acid
CID 81120736
4-(4-bromophenoxy)-N-[(1-hydroxycyclobutyl)methyl]butanamide
CID 115668822
2-[4-(4-bromophenoxy)butanoylamino]-2-cyclopropylacetic acid
CID 62697266
4-[3-(2-ethylcyclohexyl)propoxy]benzoic acid
CID 57244924
2-(4-bromophenoxy)-N-(cyclobutylmethyl)acetamide
CID 94168869

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid?
The IUPAC name of 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid (CID 88741726) is 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid.
What is the SMILES notation for 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid?
The canonical SMILES for 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid is O=C(O)C(O)(O)CC=C=CC[C@H]1CCC[C@@H]1/C=C/CCOc1ccc(Br)cc1.
What is the InChIKey of 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid?
The InChIKey is YIJIYBQZHKTETI-NZKURRNLSA-N. The full InChI is InChI=1S/C22H27BrO5/c23-19-11-13-20(14-12-19)28-16-5-3-8-18-10-6-9-17(18)7-2-1-4-15-22(26,27)21(24)25/h2-4,8,11-14,17-18,26-27H,5-7,9-10,15-16H2,(H,24,25)/b8-3+/t1?,17-,18-/m0/s1.
What are the key properties of 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid?
7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid has a molecular weight of 451.36 g/mol, XLogP of 4.45, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R,2S)-2-[(E)-4-(4-bromophenoxy)but-1-enyl]cyclopentyl]-2,2-dihydroxyhepta-4,5-dienoic acid is sourced from PubChem (CID 88741726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).