3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid

C16H17ClO2 — CID 69020595

IUPAC3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESO=C(O)CCC1C2C=CC(C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO2/c17-13-5-3-10(4-6-13)16-12-2-1-11(9-12)14(16)7-8-15(18)19/h1-6,11-12,14,16H,7-9H2,(H,18,19)
InChIKeyLWVPDHAOCBPIMY-UHFFFAOYSA-N
MW276.76 g/mol
LogP4.11
Rot. Bonds4

About 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid

3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (PubChem CID 69020595) has the molecular formula C16H17ClO2 and a molecular weight of 276.76 g/mol. Its IUPAC name is 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.

Molecular Properties

Compound Name3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
PubChem CID69020595
Molecular FormulaC16H17ClO2
Molecular Weight276.76 g/mol
Exact Mass276.09
IUPAC Name3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid
SMILESO=C(O)CCC1C2C=CC(C2)C1c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClO2/c17-13-5-3-10(4-6-13)16-12-2-1-11(9-12)14(16)7-8-15(18)19/h1-6,11-12,14,16H,7-9H2,(H,18,19)
InChIKeyLWVPDHAOCBPIMY-UHFFFAOYSA-N
XLogP4.11
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 54.11
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

3-(3-phenyl-2-bicyclo[2.2.1]hept-5-enyl)propanoic acid
CID 91467684
2-[3-(4-bromophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66898984
2-[3-(4-chloro-3-nitrophenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 66899005
(1R,5S)-3-[2,2-bis(4-chlorophenyl)ethenylidene]tricyclo[3.2.1.02,4]oct-6-ene
CID 11759906
[(1S,2S,3S,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-pyridin-2-ylmethanone
CID 102003803
[(1S,2R,3R,4R)-3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]-(1-methylimidazol-2-yl)methanone
CID 102381329
N-[(4-chlorophenyl)methyl]-3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]propanamide
CID 98367263
2-[3-(3,5-dimethoxyphenyl)-2-bicyclo[2.2.1]hept-5-enyl]acetic acid
CID 67143346
3-[(1S,2S,3R,6R,7R,10S,11S,12S)-7-phenyl-2-tetracyclo[8.2.1.03,12.06,11]trideca-4,8-dienyl]propanoic acid
CID 134952701
trans-(1R,2R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 6993920
(1R)-2-(4-chlorophenyl)cyclopropane-1-carboxylic acid
CID 70153903
4-[(1R,2R,6S,7S)-3,5-dioxo-4-tricyclo[5.2.1.02,6]dec-8-enyl]benzoic acid
CID 100935166

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The IUPAC name of 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid (CID 69020595) is 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid.
What is the SMILES notation for 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The canonical SMILES for 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is O=C(O)CCC1C2C=CC(C2)C1c1ccc(Cl)cc1.
What is the InChIKey of 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
The InChIKey is LWVPDHAOCBPIMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClO2/c17-13-5-3-10(4-6-13)16-12-2-1-11(9-12)14(16)7-8-15(18)19/h1-6,11-12,14,16H,7-9H2,(H,18,19).
What are the key properties of 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid?
3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid has a molecular weight of 276.76 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-chlorophenyl)-2-bicyclo[2.2.1]hept-5-enyl]propanoic acid is sourced from PubChem (CID 69020595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).