5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid

C25H29BrO3S — CID 91423258

IUPAC5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(C2=C(Br)CC[C@@H]2CC=Cc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H29BrO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h5,7,9-12,14,16,18,22,27H,2-4,6,8,13,15H2,1H3,(H,28,29)/t18-,22?/m0/s1
InChIKeyJTROSCQRICWVFG-HXBUSHRASA-N
MW489.48 g/mol
LogP7.68
Rot. Bonds10

About 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid

5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid (PubChem CID 91423258) has the molecular formula C25H29BrO3S and a molecular weight of 489.48 g/mol. Its IUPAC name is 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
PubChem CID91423258
Molecular FormulaC25H29BrO3S
Molecular Weight489.48 g/mol
Exact Mass488.10
IUPAC Name5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid
SMILESCCCCCC(O)c1ccc(C2=C(Br)CC[C@@H]2CC=Cc2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C25H29BrO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h5,7,9-12,14,16,18,22,27H,2-4,6,8,13,15H2,1H3,(H,28,29)/t18-,22?/m0/s1
InChIKeyJTROSCQRICWVFG-HXBUSHRASA-N
XLogP7.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 57.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid (CID 91423258) is 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid is CCCCCC(O)c1ccc(C2=C(Br)CC[C@@H]2CC=Cc2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid?
The InChIKey is JTROSCQRICWVFG-HXBUSHRASA-N. The full InChI is InChI=1S/C25H29BrO3S/c1-2-3-4-8-22(27)17-9-11-19(12-10-17)24-18(13-15-21(24)26)6-5-7-20-14-16-23(30-20)25(28)29/h5,7,9-12,14,16,18,22,27H,2-4,6,8,13,15H2,1H3,(H,28,29)/t18-,22?/m0/s1.
What are the key properties of 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid?
5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid has a molecular weight of 489.48 g/mol, XLogP of 7.68, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(1R)-3-bromo-2-[4-(1-hydroxyhexyl)phenyl]cyclopent-2-en-1-yl]prop-1-enyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 91423258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).