7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one

C21H22O3 — CID 145125364

IUPAC7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one
SMILESCCCCC1=CC=c2cc(-c3ccc(OC)cc3)c(=O)oc2=CC1
InChIInChI=1S/C21H22O3/c1-3-4-5-15-6-8-17-14-19(21(22)24-20(17)13-7-15)16-9-11-18(23-2)12-10-16/h6,8-14H,3-5,7H2,1-2H3
InChIKeyHGYWGFLNGILTJV-UHFFFAOYSA-N
MW322.40 g/mol
LogP3.40
Rot. Bonds5

About 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one

7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one (PubChem CID 145125364) has the molecular formula C21H22O3 and a molecular weight of 322.40 g/mol. Its IUPAC name is 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one.

Molecular Properties

Compound Name7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one
PubChem CID145125364
Molecular FormulaC21H22O3
Molecular Weight322.40 g/mol
Exact Mass322.16
IUPAC Name7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one
SMILESCCCCC1=CC=c2cc(-c3ccc(OC)cc3)c(=O)oc2=CC1
InChIInChI=1S/C21H22O3/c1-3-4-5-15-6-8-17-14-19(21(22)24-20(17)13-7-15)16-9-11-18(23-2)12-10-16/h6,8-14H,3-5,7H2,1-2H3
InChIKeyHGYWGFLNGILTJV-UHFFFAOYSA-N
XLogP3.40
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one?
The IUPAC name of 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one (CID 145125364) is 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one.
What is the SMILES notation for 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one?
The canonical SMILES for 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one is CCCCC1=CC=c2cc(-c3ccc(OC)cc3)c(=O)oc2=CC1.
What is the InChIKey of 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one?
The InChIKey is HGYWGFLNGILTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22O3/c1-3-4-5-15-6-8-17-14-19(21(22)24-20(17)13-7-15)16-9-11-18(23-2)12-10-16/h6,8-14H,3-5,7H2,1-2H3.
What are the key properties of 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one?
7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one has a molecular weight of 322.40 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-(4-methoxyphenyl)-8H-cyclohepta[b]pyran-2-one is sourced from PubChem (CID 145125364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).