4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

C18H11ClO5 — CID 91638083

IUPAC4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESO=C1CC(c2ccc(O)c(Cl)c2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C18H11ClO5/c19-12-7-9(5-6-13(12)20)11-8-15(21)24-17-10-3-1-2-4-14(10)23-18(22)16(11)17/h1-7,11,20H,8H2
InChIKeyHVBZCVDEAYTKIE-UHFFFAOYSA-N
MW342.73 g/mol
LogP3.59
Rot. Bonds1

About 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione

4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (PubChem CID 91638083) has the molecular formula C18H11ClO5 and a molecular weight of 342.73 g/mol. Its IUPAC name is 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.

Molecular Properties

Compound Name4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
PubChem CID91638083
Molecular FormulaC18H11ClO5
Molecular Weight342.73 g/mol
Exact Mass342.03
IUPAC Name4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
SMILESO=C1CC(c2ccc(O)c(Cl)c2)c2c(c3ccccc3oc2=O)O1
InChIInChI=1S/C18H11ClO5/c19-12-7-9(5-6-13(12)20)11-8-15(21)24-17-10-3-1-2-4-14(10)23-18(22)16(11)17/h1-7,11,20H,8H2
InChIKeyHVBZCVDEAYTKIE-UHFFFAOYSA-N
XLogP3.59
TPSA76.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.73
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4S)-4-(4-nitrophenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 7348630
2-[4-[(4S)-2,5-dioxo-3,4-dihydropyrano[3,2-c]chromen-4-yl]-2-methoxyphenoxy]acetic acid
CID 99996426
(4R)-4-(6-chloro-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99989931
10-(3-chloro-4-hydroxyphenyl)-6-hydroxy-4-methyl-9,10-dihydropyrano[2,3-f]chromene-2,8-dione
CID 171038297
(4S)-4-(3-chloro-4-hydroxyphenyl)-7-methyl-4,6-dihydro-3H-pyrano[3,2-c]pyridine-2,5-dione
CID 97045790
(4S)-4-[4-methoxy-3-[(3-methyl-4-nitrophenoxy)methyl]phenyl]-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 25286295
13-(2-chlorophenyl)-2,10,16-trioxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,17,19,21-octaene-11,15-dione
CID 139237910
2-amino-4-(4-hydroxy-3-methoxyphenyl)-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 2813770
(4R)-4-(6-methoxy-4-oxochromen-3-yl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione
CID 99992460
(4R)-4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 99998666
4-(4-hydroxy-3-methoxyphenyl)-7-methyl-3,4-dihydropyrano[3,2-c]pyran-2,5-dione
CID 102564540
(10S)-1'-acetyl-10-(3-chloro-4-hydroxyphenyl)spiro[9,10-dihydro-3H-pyrano[2,3-f]chromene-2,4'-piperidine]-4,8-dione
CID 124875353

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The IUPAC name of 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione (CID 91638083) is 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione.
What is the SMILES notation for 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The canonical SMILES for 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is O=C1CC(c2ccc(O)c(Cl)c2)c2c(c3ccccc3oc2=O)O1.
What is the InChIKey of 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
The InChIKey is HVBZCVDEAYTKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClO5/c19-12-7-9(5-6-13(12)20)11-8-15(21)24-17-10-3-1-2-4-14(10)23-18(22)16(11)17/h1-7,11,20H,8H2.
What are the key properties of 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione?
4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione has a molecular weight of 342.73 g/mol, XLogP of 3.59, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-hydroxyphenyl)-3,4-dihydropyrano[3,2-c]chromene-2,5-dione is sourced from PubChem (CID 91638083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).