2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one

C17H13ClO5 — CID 164598650

IUPAC2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
SMILESO=c1oc2cc(O)c(Cl)cc2c2ccc(O[C@H]3CCOC3)cc12
InChIInChI=1S/C17H13ClO5/c18-14-6-12-11-2-1-9(22-10-3-4-21-8-10)5-13(11)17(20)23-16(12)7-15(14)19/h1-2,5-7,10,19H,3-4,8H2/t10-/m0/s1
InChIKeyXKUHCLNPVLDXFM-JTQLQIEISA-N
MW332.74 g/mol
LogP3.47
Rot. Bonds2

About 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one

2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one (PubChem CID 164598650) has the molecular formula C17H13ClO5 and a molecular weight of 332.74 g/mol. Its IUPAC name is 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one.

Molecular Properties

Compound Name2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
PubChem CID164598650
Molecular FormulaC17H13ClO5
Molecular Weight332.74 g/mol
Exact Mass332.05
IUPAC Name2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
SMILESO=c1oc2cc(O)c(Cl)cc2c2ccc(O[C@H]3CCOC3)cc12
InChIInChI=1S/C17H13ClO5/c18-14-6-12-11-2-1-9(22-10-3-4-21-8-10)5-13(11)17(20)23-16(12)7-15(14)19/h1-2,5-7,10,19H,3-4,8H2/t10-/m0/s1
InChIKeyXKUHCLNPVLDXFM-JTQLQIEISA-N
XLogP3.47
TPSA68.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.74
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-9-(oxolan-3-yloxy)benzo[c]chromen-6-one
CID 164597973
1-fluoro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one
CID 164598513
3-butoxy-8-hydroxybenzo[c]chromen-6-one;3-butoxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;3-hydroxy-8-(oxan-3-yloxy)benzo[c]chromen-6-one;methane;oxan-3-ol
CID 167616794
3-(dimethylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one;3-(methylamino)-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598391
2-methoxy-4-[(3S)-oxolan-3-yl]oxyaniline
CID 166611371
2,5-dichloro-4-(oxolan-3-yloxy)benzenesulfonyl chloride
CID 63557749
4-[(3R)-oxolan-3-yl]oxybenzoic acid
CID 95979365
(3S)-3-amino-1-hydroxy-7-[(3S)-oxolan-3-yl]oxy-3,4-dihydroquinolin-2-one
CID 68782303
1,10-difluoro-3-hydroxy-8-(oxan-4-yloxy)benzo[c]chromen-6-one
CID 164598272
(3S)-3-[4-[(2-chloro-5-ethylphenyl)methyl]phenoxy]oxolane
CID 118457980
1-[4-(oxolan-3-yloxy)phenyl]propan-1-one
CID 63557977
(3S)-3-[4-[(2-chlorophenyl)methyl]phenoxy]oxolane
CID 141288000

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one?
The IUPAC name of 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one (CID 164598650) is 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one.
What is the SMILES notation for 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one?
The canonical SMILES for 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one is O=c1oc2cc(O)c(Cl)cc2c2ccc(O[C@H]3CCOC3)cc12.
What is the InChIKey of 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one?
The InChIKey is XKUHCLNPVLDXFM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H13ClO5/c18-14-6-12-11-2-1-9(22-10-3-4-21-8-10)5-13(11)17(20)23-16(12)7-15(14)19/h1-2,5-7,10,19H,3-4,8H2/t10-/m0/s1.
What are the key properties of 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one?
2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one has a molecular weight of 332.74 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-hydroxy-8-[(3S)-oxolan-3-yl]oxybenzo[c]chromen-6-one is sourced from PubChem (CID 164598650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).