3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid

C13H13ClO2 — CID 174447979

IUPAC3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2ccc(Cl)cc2CC1
InChIInChI=1S/C13H13ClO2/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h4-5,7-8H,1-3,6H2,(H,15,16)
InChIKeySULGCJLNTFZAKH-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.53
Rot. Bonds3

About 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid

3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid (PubChem CID 174447979) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid.

Molecular Properties

Compound Name3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid
PubChem CID174447979
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Name3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid
SMILESO=C(O)CCC1=Cc2ccc(Cl)cc2CC1
InChIInChI=1S/C13H13ClO2/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h4-5,7-8H,1-3,6H2,(H,15,16)
InChIKeySULGCJLNTFZAKH-UHFFFAOYSA-N
XLogP3.53
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid?
The IUPAC name of 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid (CID 174447979) is 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid.
What is the SMILES notation for 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid?
The canonical SMILES for 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid is O=C(O)CCC1=Cc2ccc(Cl)cc2CC1.
What is the InChIKey of 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid?
The InChIKey is SULGCJLNTFZAKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c14-12-5-4-10-7-9(2-6-13(15)16)1-3-11(10)8-12/h4-5,7-8H,1-3,6H2,(H,15,16).
What are the key properties of 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid?
3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid has a molecular weight of 236.70 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-3,4-dihydronaphthalen-2-yl)propanoic acid is sourced from PubChem (CID 174447979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).