2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde

C21H15ClO5 — CID 164925840

IUPAC2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde
SMILESO=CC1=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCC1
InChIInChI=1S/C21H15ClO5/c22-14-7-2-1-5-13(14)18-9-17(26)20-16(25)8-15(24)19(21(20)27-18)12-6-3-4-11(12)10-23/h1-2,5,7-10,24-25H,3-4,6H2
InChIKeyMHTMNGMARRTKBA-UHFFFAOYSA-N
MW382.80 g/mol
LogP4.66
Rot. Bonds3

About 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde

2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde (PubChem CID 164925840) has the molecular formula C21H15ClO5 and a molecular weight of 382.80 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde
PubChem CID164925840
Molecular FormulaC21H15ClO5
Molecular Weight382.80 g/mol
Exact Mass382.06
IUPAC Name2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde
SMILESO=CC1=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCC1
InChIInChI=1S/C21H15ClO5/c22-14-7-2-1-5-13(14)18-9-17(26)20-16(25)8-15(24)19(21(20)27-18)12-6-3-4-11(12)10-23/h1-2,5,7-10,24-25H,3-4,6H2
InChIKeyMHTMNGMARRTKBA-UHFFFAOYSA-N
XLogP4.66
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.80
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-5,7-dihydroxy-8-(2-hydroxycycloheptyl)chromen-4-one
CID 123219911
2-[4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]phenyl]ethanesulfonyl chloride
CID 170537921
2-(2-chlorophenyl)-6,7-dihydro-5H-cyclopenta[b]pyran-4-one
CID 10824360
2-(2-chlorophenyl)-5,7-dihydroxy-8-(3-hydroxy-1,1-dimethylpiperidin-1-ium-4-yl)chromen-4-one
CID 170315549
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one
CID 5287969
(2S,3R)-3-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpyrrolidine-2-carboxylic acid
CID 66933768
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(3S,4R)-3-hydroxy-1-methylpiperidin-4-yl]chromen-4-one;methane
CID 56676302
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-3-methylpyrrolidin-3-yl]chromen-4-one
CID 118080089
[(3S)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] dihydrogen phosphite
CID 138599434
2-(2-chlorophenyl)-5,7-dihydroxy-8-[2-(1-hydroxypropan-2-yl)pyrrolidin-3-yl]chromen-4-one
CID 89261865
trans-[(3S,4R)-4-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]-1-methylpiperidin-3-yl] (1S,3S)-3-aminocyclohexane-1-carboxylate
CID 156840271
2-(2-chlorophenyl)-5,7-dihydroxy-8-[(2R,3S)-2-(hydroxymethyl)-1-(4-hydroxyphenyl)pyrrolidin-3-yl]chromen-4-one
CID 131728678

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde?
The IUPAC name of 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde (CID 164925840) is 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde?
The canonical SMILES for 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde is O=CC1=C(c2c(O)cc(O)c3c(=O)cc(-c4ccccc4Cl)oc23)CCC1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde?
The InChIKey is MHTMNGMARRTKBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClO5/c22-14-7-2-1-5-13(14)18-9-17(26)20-16(25)8-15(24)19(21(20)27-18)12-6-3-4-11(12)10-23/h1-2,5,7-10,24-25H,3-4,6H2.
What are the key properties of 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde?
2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde has a molecular weight of 382.80 g/mol, XLogP of 4.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-5,7-dihydroxy-4-oxochromen-8-yl]cyclopentene-1-carbaldehyde is sourced from PubChem (CID 164925840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).