2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid

C18H20O5 — CID 162942243

IUPAC2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid
SMILESCOC1CC2=C(C(=O)CC(c3ccccc3)O2)C(CC(=O)O)C1
InChIInChI=1S/C18H20O5/c1-22-13-7-12(8-17(20)21)18-14(19)10-15(23-16(18)9-13)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,20,21)
InChIKeyXRCZQBCGHHTFEK-UHFFFAOYSA-N
MW316.35 g/mol
LogP2.87
Rot. Bonds4

About 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid

2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid (PubChem CID 162942243) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid.

Molecular Properties

Compound Name2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid
PubChem CID162942243
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid
SMILESCOC1CC2=C(C(=O)CC(c3ccccc3)O2)C(CC(=O)O)C1
InChIInChI=1S/C18H20O5/c1-22-13-7-12(8-17(20)21)18-14(19)10-15(23-16(18)9-13)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,20,21)
InChIKeyXRCZQBCGHHTFEK-UHFFFAOYSA-N
XLogP2.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid?
The IUPAC name of 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid (CID 162942243) is 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid.
What is the SMILES notation for 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid?
The canonical SMILES for 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid is COC1CC2=C(C(=O)CC(c3ccccc3)O2)C(CC(=O)O)C1.
What is the InChIKey of 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid?
The InChIKey is XRCZQBCGHHTFEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-22-13-7-12(8-17(20)21)18-14(19)10-15(23-16(18)9-13)11-5-3-2-4-6-11/h2-6,12-13,15H,7-10H2,1H3,(H,20,21).
What are the key properties of 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid?
2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid has a molecular weight of 316.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-methoxy-4-oxo-2-phenyl-2,3,5,6,7,8-hexahydrochromen-5-yl)acetic acid is sourced from PubChem (CID 162942243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).