7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid

C23H31BrO2 — CID 174650758

IUPAC7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid
SMILESCCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(Br)cc1
InChIInChI=1S/C23H31BrO2/c1-2-5-21(22(25)26)20(18-7-9-19(24)10-8-18)6-3-4-13-23-14-11-17(16-23)12-15-23/h3-4,7-10,17,20-21H,2,5-6,11-16H2,1H3,(H,25,26)
InChIKeyWSPIWRIVPPMYMK-UHFFFAOYSA-N
MW419.40 g/mol
LogP6.95
Rot. Bonds9

About 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid

7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid (PubChem CID 174650758) has the molecular formula C23H31BrO2 and a molecular weight of 419.40 g/mol. Its IUPAC name is 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid.

Molecular Properties

Compound Name7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid
PubChem CID174650758
Molecular FormulaC23H31BrO2
Molecular Weight419.40 g/mol
Exact Mass418.15
IUPAC Name7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid
SMILESCCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(Br)cc1
InChIInChI=1S/C23H31BrO2/c1-2-5-21(22(25)26)20(18-7-9-19(24)10-8-18)6-3-4-13-23-14-11-17(16-23)12-15-23/h3-4,7-10,17,20-21H,2,5-6,11-16H2,1H3,(H,25,26)
InChIKeyWSPIWRIVPPMYMK-UHFFFAOYSA-N
XLogP6.95
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.40
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

7-(1-bicyclo[2.2.1]heptanyl)-3-(4-methoxyphenyl)-2-propylhept-5-enoic acid
CID 174638815
7-(1-bicyclo[2.2.1]heptanyl)-3-methoxyhept-5-enal
CID 174415308
2-(4-bromophenyl)-2-(3,3-difluorocyclopentyl)acetic acid
CID 166456570
1-bicyclo[2.2.2]octanyl-(4-bromophenyl)methanone
CID 177169156
2-(4-bromophenyl)-2-(2,6-dioxaspiro[4.5]decan-9-yl)acetic acid
CID 79899400
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-[[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]methyl]pentanoic acid
CID 65218799
2-(4-bromophenyl)-3-ethoxy-3-oxopropanoic acid
CID 23372308
1-[(4-bromophenyl)methyl]-4-propylcyclohexane-1-carboxylic acid
CID 65424126
(2S)-2-(4-bromoanilino)pentanoic acid
CID 40788491
1-bromo-4-(4-bromohexan-3-yl)benzene
CID 79307100
ethyl (2S)-2-(4-bromophenyl)-2-cyclopentylacetate
CID 124638237

Frequently Asked Questions

What is the IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid?
The IUPAC name of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid (CID 174650758) is 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid.
What is the SMILES notation for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid?
The canonical SMILES for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid is CCCC(C(=O)O)C(CC=CCC12CCC(CC1)C2)c1ccc(Br)cc1.
What is the InChIKey of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid?
The InChIKey is WSPIWRIVPPMYMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31BrO2/c1-2-5-21(22(25)26)20(18-7-9-19(24)10-8-18)6-3-4-13-23-14-11-17(16-23)12-15-23/h3-4,7-10,17,20-21H,2,5-6,11-16H2,1H3,(H,25,26).
What are the key properties of 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid?
7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid has a molecular weight of 419.40 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-bicyclo[2.2.1]heptanyl)-3-(4-bromophenyl)-2-propylhept-5-enoic acid is sourced from PubChem (CID 174650758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).