3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one

C19H13ClO2 — CID 54496726

IUPAC3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESO=c1c2c(oc3cc(Cl)ccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C19H13ClO2/c20-14-7-9-15-17(11-14)22-19-13(6-8-16(19)18(15)21)10-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2
InChIKeyXZPWGJADJGFAIN-UHFFFAOYSA-N
MW308.76 g/mol
LogP4.93
Rot. Bonds1

About 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one

3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one (PubChem CID 54496726) has the molecular formula C19H13ClO2 and a molecular weight of 308.76 g/mol. Its IUPAC name is 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one.

Molecular Properties

Compound Name3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
PubChem CID54496726
Molecular FormulaC19H13ClO2
Molecular Weight308.76 g/mol
Exact Mass308.06
IUPAC Name3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one
SMILESO=c1c2c(oc3cc(Cl)ccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C19H13ClO2/c20-14-7-9-15-17(11-14)22-19-13(6-8-16(19)18(15)21)10-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2
InChIKeyXZPWGJADJGFAIN-UHFFFAOYSA-N
XLogP4.93
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.76
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3E)-3-benzylidene-6-hydroxy-1,2-dihydrocyclopenta[b]chromen-9-one
CID 13375265
(3E)-6-amino-3-[(3-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430967
2-[[3-[(3-chlorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 54407358
2-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 13375271
4-[(6-amino-9-oxo-1,2-dihydrocyclopenta[b]chromen-3-ylidene)methyl]benzoic acid
CID 54209175
(Z)-4-[[(3E)-3-benzylidene-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430753
2-[[(3E)-3-[(3-methylphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70430390
2-[[3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 54278752
2-[[(3E)-3-[(3-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]oxy]acetic acid
CID 70431507
(Z)-4-[[(3E)-3-[(4-fluorophenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-4-oxobut-2-enoic acid
CID 70430370
(3E)-3-benzylidene-7-[2-(diethylamino)ethoxy]-1,2-dihydrocyclopenta[b]chromen-9-one
CID 70430720
2-[[(3E)-3-[(4-methoxyphenyl)methylidene]-9-oxo-1,2-dihydrocyclopenta[b]chromen-6-yl]amino]-2-oxoacetic acid
CID 70431210

Frequently Asked Questions

What is the IUPAC name of 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one?
The IUPAC name of 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one (CID 54496726) is 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one.
What is the SMILES notation for 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one?
The canonical SMILES for 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one is O=c1c2c(oc3cc(Cl)ccc13)C(=Cc1ccccc1)CC2.
What is the InChIKey of 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one?
The InChIKey is XZPWGJADJGFAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO2/c20-14-7-9-15-17(11-14)22-19-13(6-8-16(19)18(15)21)10-12-4-2-1-3-5-12/h1-5,7,9-11H,6,8H2.
What are the key properties of 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one?
3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one has a molecular weight of 308.76 g/mol, XLogP of 4.93, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylidene-6-chloro-1,2-dihydrocyclopenta[b]chromen-9-one is sourced from PubChem (CID 54496726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).