1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one

C23H17ClO5 — CID 134135317

IUPAC1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCC3CO3)cc(OCc3cccc(Cl)c3)c12
InChIInChI=1S/C23H17ClO5/c24-15-5-3-4-14(8-15)11-28-20-9-16(26-12-17-13-27-17)10-21-22(20)23(25)18-6-1-2-7-19(18)29-21/h1-10,17H,11-13H2
InChIKeyMRZDSDAGAOVNJK-UHFFFAOYSA-N
MW408.84 g/mol
LogP4.96
Rot. Bonds6

About 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one

1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one (PubChem CID 134135317) has the molecular formula C23H17ClO5 and a molecular weight of 408.84 g/mol. Its IUPAC name is 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one.

Molecular Properties

Compound Name1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one
PubChem CID134135317
Molecular FormulaC23H17ClO5
Molecular Weight408.84 g/mol
Exact Mass408.08
IUPAC Name1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one
SMILESO=c1c2ccccc2oc2cc(OCC3CO3)cc(OCc3cccc(Cl)c3)c12
InChIInChI=1S/C23H17ClO5/c24-15-5-3-4-14(8-15)11-28-20-9-16(26-12-17-13-27-17)10-21-22(20)23(25)18-6-1-2-7-19(18)29-21/h1-10,17H,11-13H2
InChIKeyMRZDSDAGAOVNJK-UHFFFAOYSA-N
XLogP4.96
TPSA61.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.84
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,6-bis(oxiran-2-ylmethoxy)xanthen-9-one
CID 10065831
3-(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 87249691
3-[(4-fluorophenyl)methoxy]-1-hydroxyxanthen-9-one
CID 6226763
2-(3-chlorophenyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852440
(2S)-2-[[3-[[(2R)-oxiran-2-yl]methoxy]naphthalen-1-yl]oxymethyl]oxirane
CID 89326132
2-(oxiran-2-ylmethoxy)-3-phenylchromen-4-one
CID 174682179
7,9-bis(phenylmethoxy)-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 3439552
6-chloro-2-(4-chlorophenyl)-3-[(3-chlorophenyl)methoxy]chromen-4-one
CID 21000417
3,6-bis(oxiran-2-ylmethoxy)-2-phenylchromen-4-one
CID 88920334
6-chloro-3-[(3-chlorophenyl)methoxy]-2-(3,4-dimethoxyphenyl)chromen-4-one
CID 21000612
2-[2-(3-chlorophenyl)ethyl]oxirane
CID 22123721
2-(5-chloro-2-pyridinyl)-1-(3-methoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819144

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one?
The IUPAC name of 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one (CID 134135317) is 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one.
What is the SMILES notation for 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one?
The canonical SMILES for 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one is O=c1c2ccccc2oc2cc(OCC3CO3)cc(OCc3cccc(Cl)c3)c12.
What is the InChIKey of 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one?
The InChIKey is MRZDSDAGAOVNJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClO5/c24-15-5-3-4-14(8-15)11-28-20-9-16(26-12-17-13-27-17)10-21-22(20)23(25)18-6-1-2-7-19(18)29-21/h1-10,17H,11-13H2.
What are the key properties of 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one?
1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one has a molecular weight of 408.84 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chlorophenyl)methoxy]-3-(oxiran-2-ylmethoxy)xanthen-9-one is sourced from PubChem (CID 134135317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).