4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one

C24H28O5 — CID 67535300

IUPAC4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one
SMILESCCOc1cc(-c2c(CC(C)O)oc(=O)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C24H28O5/c1-5-27-21-13-17(10-11-20(21)28-14-15(2)3)23-18-8-6-7-9-19(18)24(26)29-22(23)12-16(4)25/h6-11,13,15-16,25H,5,12,14H2,1-4H3
InChIKeyLQZPRORRGWYWRU-UHFFFAOYSA-N
MW396.48 g/mol
LogP4.82
Rot. Bonds8

About 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one

4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one (PubChem CID 67535300) has the molecular formula C24H28O5 and a molecular weight of 396.48 g/mol. Its IUPAC name is 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one.

Molecular Properties

Compound Name4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one
PubChem CID67535300
Molecular FormulaC24H28O5
Molecular Weight396.48 g/mol
Exact Mass396.19
IUPAC Name4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one
SMILESCCOc1cc(-c2c(CC(C)O)oc(=O)c3ccccc23)ccc1OCC(C)C
InChIInChI=1S/C24H28O5/c1-5-27-21-13-17(10-11-20(21)28-14-15(2)3)23-18-8-6-7-9-19(18)24(26)29-22(23)12-16(4)25/h6-11,13,15-16,25H,5,12,14H2,1-4H3
InChIKeyLQZPRORRGWYWRU-UHFFFAOYSA-N
XLogP4.82
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one?
The IUPAC name of 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one (CID 67535300) is 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one.
What is the SMILES notation for 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one?
The canonical SMILES for 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one is CCOc1cc(-c2c(CC(C)O)oc(=O)c3ccccc23)ccc1OCC(C)C.
What is the InChIKey of 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one?
The InChIKey is LQZPRORRGWYWRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28O5/c1-5-27-21-13-17(10-11-20(21)28-14-15(2)3)23-18-8-6-7-9-19(18)24(26)29-22(23)12-16(4)25/h6-11,13,15-16,25H,5,12,14H2,1-4H3.
What are the key properties of 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one?
4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one has a molecular weight of 396.48 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-ethoxy-4-(2-methylpropoxy)phenyl]-3-(2-hydroxypropyl)isochromen-1-one is sourced from PubChem (CID 67535300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).