9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one

C29H31NO2 — CID 123301168

IUPAC9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one
SMILESCCCC(CCC)CCC=C1c2ccc(-c3ncco3)cc2-c2c1ccc1c2CCC1=O
InChIInChI=1S/C29H31NO2/c1-3-6-19(7-4-2)8-5-9-21-22-11-10-20(29-30-16-17-32-29)18-26(22)28-24(21)13-12-23-25(28)14-15-27(23)31/h9-13,16-19H,3-8,14-15H2,1-2H3
InChIKeyCDKGHWOYEDVKET-UHFFFAOYSA-N
MW425.57 g/mol
LogP7.88
Rot. Bonds8

About 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one

9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one (PubChem CID 123301168) has the molecular formula C29H31NO2 and a molecular weight of 425.57 g/mol. Its IUPAC name is 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one.

Molecular Properties

Compound Name9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one
PubChem CID123301168
Molecular FormulaC29H31NO2
Molecular Weight425.57 g/mol
Exact Mass425.24
IUPAC Name9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one
SMILESCCCC(CCC)CCC=C1c2ccc(-c3ncco3)cc2-c2c1ccc1c2CCC1=O
InChIInChI=1S/C29H31NO2/c1-3-6-19(7-4-2)8-5-9-21-22-11-10-20(29-30-16-17-32-29)18-26(22)28-24(21)13-12-23-25(28)14-15-27(23)31/h9-13,16-19H,3-8,14-15H2,1-2H3
InChIKeyCDKGHWOYEDVKET-UHFFFAOYSA-N
XLogP7.88
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.57
LogP ≤ 57.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one?
The IUPAC name of 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one (CID 123301168) is 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one.
What is the SMILES notation for 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one?
The canonical SMILES for 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one is CCCC(CCC)CCC=C1c2ccc(-c3ncco3)cc2-c2c1ccc1c2CCC1=O.
What is the InChIKey of 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one?
The InChIKey is CDKGHWOYEDVKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO2/c1-3-6-19(7-4-2)8-5-9-21-22-11-10-20(29-30-16-17-32-29)18-26(22)28-24(21)13-12-23-25(28)14-15-27(23)31/h9-13,16-19H,3-8,14-15H2,1-2H3.
What are the key properties of 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one?
9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one has a molecular weight of 425.57 g/mol, XLogP of 7.88, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(1,3-oxazol-2-yl)-6-(4-propylheptylidene)-1,2-dihydrocyclopenta[c]fluoren-3-one is sourced from PubChem (CID 123301168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).