(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one

C25H27NO3 — CID 70430720

IUPAC(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESCCN(CC)CCOc1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-26(4-2)14-15-28-20-11-13-23-22(17-20)24(27)21-12-10-19(25(21)29-23)16-18-8-6-5-7-9-18/h5-9,11,13,16-17H,3-4,10,12,14-15H2,1-2H3/b19-16+
InChIKeyVVJYDYNEAIEUBR-KNTRCKAVSA-N
MW389.50 g/mol
LogP5.00
Rot. Bonds7

About (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one

(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one (PubChem CID 70430720) has the molecular formula C25H27NO3 and a molecular weight of 389.50 g/mol. Its IUPAC name is (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
PubChem CID70430720
Molecular FormulaC25H27NO3
Molecular Weight389.50 g/mol
Exact Mass389.20
IUPAC Name(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESCCN(CC)CCOc1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccccc1
InChIInChI=1S/C25H27NO3/c1-3-26(4-2)14-15-28-20-11-13-23-22(17-20)24(27)21-12-10-19(25(21)29-23)16-18-8-6-5-7-9-18/h5-9,11,13,16-17H,3-4,10,12,14-15H2,1-2H3/b19-16+
InChIKeyVVJYDYNEAIEUBR-KNTRCKAVSA-N
XLogP5.00
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.50
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one?
The IUPAC name of (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one (CID 70430720) is (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one.
What is the SMILES notation for (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one?
The canonical SMILES for (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one is CCN(CC)CCOc1ccc2oc3c(c(=O)c2c1)CC/C3=C\c1ccccc1.
What is the InChIKey of (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one?
The InChIKey is VVJYDYNEAIEUBR-KNTRCKAVSA-N. The full InChI is InChI=1S/C25H27NO3/c1-3-26(4-2)14-15-28-20-11-13-23-22(17-20)24(27)21-12-10-19(25(21)29-23)16-18-8-6-5-7-9-18/h5-9,11,13,16-17H,3-4,10,12,14-15H2,1-2H3/b19-16+.
What are the key properties of (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one?
(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one has a molecular weight of 389.50 g/mol, XLogP of 5.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one is sourced from PubChem (CID 70430720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).