2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid

C18H19ClO5 — CID 74441251

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid
SMILESCC(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)C(=O)O
InChIInChI=1S/C18H19ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-5,9-10,13-14,16H,6-8H2,1H3,(H,21,22)
InChIKeySUDBTTGLZZDVQP-UHFFFAOYSA-N
MW350.80 g/mol
LogP3.31
Rot. Bonds4

About 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid

2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid (PubChem CID 74441251) has the molecular formula C18H19ClO5 and a molecular weight of 350.80 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid
PubChem CID74441251
Molecular FormulaC18H19ClO5
Molecular Weight350.80 g/mol
Exact Mass350.09
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid
SMILESCC(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)C(=O)O
InChIInChI=1S/C18H19ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-5,9-10,13-14,16H,6-8H2,1H3,(H,21,22)
InChIKeySUDBTTGLZZDVQP-UHFFFAOYSA-N
XLogP3.31
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.80
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid (CID 74441251) is 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid is CC(OC1CCC2C(=O)C(c3ccc(Cl)cc3)=COC2C1)C(=O)O.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid?
The InChIKey is SUDBTTGLZZDVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClO5/c1-10(18(21)22)24-13-6-7-14-16(8-13)23-9-15(17(14)20)11-2-4-12(19)5-3-11/h2-5,9-10,13-14,16H,6-8H2,1H3,(H,21,22).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid?
2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid has a molecular weight of 350.80 g/mol, XLogP of 3.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-4a,5,6,7,8,8a-hexahydrochromen-7-yl]oxy]propanoic acid is sourced from PubChem (CID 74441251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).