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

C27H25BrO4 — CID 3964331

IUPAC9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCc1ccc(COc2ccc(Br)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H25BrO4/c1-16-8-10-17(11-9-16)15-31-22-13-12-18(28)14-19(22)25-26-20(29)4-2-6-23(26)32-24-7-3-5-21(30)27(24)25/h8-14,25H,2-7,15H2,1H3
InChIKeyNKDVSLSCSRUTSS-UHFFFAOYSA-N
MW493.40 g/mol
LogP6.46
Rot. Bonds4

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

9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 3964331) has the molecular formula C27H25BrO4 and a molecular weight of 493.40 g/mol. Its IUPAC name is 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID3964331
Molecular FormulaC27H25BrO4
Molecular Weight493.40 g/mol
Exact Mass492.09
IUPAC Name9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESCc1ccc(COc2ccc(Br)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1
InChIInChI=1S/C27H25BrO4/c1-16-8-10-17(11-9-16)15-31-22-13-12-18(28)14-19(22)25-26-20(29)4-2-6-23(26)32-24-7-3-5-21(30)27(24)25/h8-14,25H,2-7,15H2,1H3
InChIKeyNKDVSLSCSRUTSS-UHFFFAOYSA-N
XLogP6.46
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.40
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (4S)-2-amino-4-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126133854
methyl (4R)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 98098827
methyl (4S)-2-amino-4-[5-bromo-2-[(3,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 98098826
(4R)-2-amino-4-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126132506
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
(4S)-2-amino-4-(5-bromo-2-ethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 126154872
methyl (4R)-2-amino-4-[4-[(4-bromophenyl)methoxy]-3-chlorophenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147377
methyl (4R)-2-amino-4-[2-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126131949
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(4-methylphenyl)acetamide
CID 126233934
(4S)-2-amino-4-[5-bromo-2-[(2-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 1312592
9-[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126080314
2-amino-4-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carbonitrile
CID 4217880

Frequently Asked Questions

What is the IUPAC name of 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 3964331) is 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is Cc1ccc(COc2ccc(Br)cc2C2C3=C(CCCC3=O)OC3=C2C(=O)CCC3)cc1.
What is the InChIKey of 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is NKDVSLSCSRUTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrO4/c1-16-8-10-17(11-9-16)15-31-22-13-12-18(28)14-19(22)25-26-20(29)4-2-6-23(26)32-24-7-3-5-21(30)27(24)25/h8-14,25H,2-7,15H2,1H3.
What are the key properties of 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 493.40 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 3964331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).