3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid

C14H15ClO5 — CID 117481088

IUPAC3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc2c(c(Cl)c1O)OCCO2)C1CC1
InChIInChI=1S/C14H15ClO5/c15-12-13(18)9(5-10-14(12)20-4-3-19-10)8(6-11(16)17)7-1-2-7/h5,7-8,18H,1-4,6H2,(H,16,17)
InChIKeyDIHFSXATADDMJQ-UHFFFAOYSA-N
MW298.72 g/mol
LogP2.79
Rot. Bonds4

About 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid

3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid (PubChem CID 117481088) has the molecular formula C14H15ClO5 and a molecular weight of 298.72 g/mol. Its IUPAC name is 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid.

Molecular Properties

Compound Name3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
PubChem CID117481088
Molecular FormulaC14H15ClO5
Molecular Weight298.72 g/mol
Exact Mass298.06
IUPAC Name3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid
SMILESO=C(O)CC(c1cc2c(c(Cl)c1O)OCCO2)C1CC1
InChIInChI=1S/C14H15ClO5/c15-12-13(18)9(5-10-14(12)20-4-3-19-10)8(6-11(16)17)7-1-2-7/h5,7-8,18H,1-4,6H2,(H,16,17)
InChIKeyDIHFSXATADDMJQ-UHFFFAOYSA-N
XLogP2.79
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.72
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117454351
3-(7-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-5-yl)-3-cyclopropylpropanoic acid
CID 117478019
3-(3-chloro-2-hydroxy-4,5-dimethoxyphenyl)-3-cyclopropylpropanoic acid
CID 117484375
3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-9-yl)-3-cyclopropylpropanoic acid
CID 117478021
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanal
CID 117394943
3-(5-chloro-2-hydroxy-3-methoxyphenyl)-3-cyclopropylpropanoic acid
CID 117429787
3-amino-3-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)propanoic acid
CID 117464344
4-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)butanoic acid
CID 117434314
3-cyclopropyl-3-(5-methoxy-2,3-dihydro-1-benzofuran-6-yl)propanoic acid
CID 117410129
3-(3-chloro-2,4,5-trifluorophenyl)-3-cyclopropylpropanoic acid
CID 117107877
3-(7-chloro-4-ethyl-1,3-benzodioxol-5-yl)-3-cyclopropylpropanoic acid
CID 117478025
3-cyclopropyl-3-[6-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]propanoic acid
CID 117472011

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The IUPAC name of 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid (CID 117481088) is 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid.
What is the SMILES notation for 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The canonical SMILES for 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid is O=C(O)CC(c1cc2c(c(Cl)c1O)OCCO2)C1CC1.
What is the InChIKey of 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
The InChIKey is DIHFSXATADDMJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO5/c15-12-13(18)9(5-10-14(12)20-4-3-19-10)8(6-11(16)17)7-1-2-7/h5,7-8,18H,1-4,6H2,(H,16,17).
What are the key properties of 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid?
3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid has a molecular weight of 298.72 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-6-hydroxy-2,3-dihydro-1,4-benzodioxin-7-yl)-3-cyclopropylpropanoic acid is sourced from PubChem (CID 117481088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).