9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C26H23ClO4 — CID 126077377

IUPAC9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(OCc3ccccc3Cl)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C26H23ClO4/c27-19-9-2-1-6-17(19)15-30-18-8-3-7-16(14-18)24-25-20(28)10-4-12-22(25)31-23-13-5-11-21(29)26(23)24/h1-3,6-9,14,24H,4-5,10-13,15H2
InChIKeyPRPLJGWDSDYEFI-UHFFFAOYSA-N
MW434.92 g/mol
LogP6.05
Rot. Bonds4

About 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126077377) has the molecular formula C26H23ClO4 and a molecular weight of 434.92 g/mol. Its IUPAC name is 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID126077377
Molecular FormulaC26H23ClO4
Molecular Weight434.92 g/mol
Exact Mass434.13
IUPAC Name9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1cccc(OCc3ccccc3Cl)c1)C1=C(CCCC1=O)O2
InChIInChI=1S/C26H23ClO4/c27-19-9-2-1-6-17(19)15-30-18-8-3-7-16(14-18)24-25-20(28)10-4-12-22(25)31-23-13-5-11-21(29)26(23)24/h1-3,6-9,14,24H,4-5,10-13,15H2
InChIKeyPRPLJGWDSDYEFI-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.92
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

2-[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]-N-phenylacetamide
CID 126261859
[3-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenyl] benzenesulfonate
CID 126073276
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1414733
9-(3-fluorophenyl)-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 2288515
(4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126133452
(4R)-2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1316138
methyl (4R)-2-amino-4-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126129057
3-[(2-chlorophenyl)methoxy]aniline
CID 23010255
9-[3,5-dibromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126055618
(4S)-2-amino-4-[3-[(3-bromophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 995917
ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6547413
ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3596794

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126077377) is 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1cccc(OCc3ccccc3Cl)c1)C1=C(CCCC1=O)O2.
What is the InChIKey of 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is PRPLJGWDSDYEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClO4/c27-19-9-2-1-6-17(19)15-30-18-8-3-7-16(14-18)24-25-20(28)10-4-12-22(25)31-23-13-5-11-21(29)26(23)24/h1-3,6-9,14,24H,4-5,10-13,15H2.
What are the key properties of 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 434.92 g/mol, XLogP of 6.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(2-chlorophenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126077377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).