2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one

C30H30F2O4 — CID 159277905

IUPAC2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
SMILESCC(C)CCCCCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1
InChIInChI=1S/C30H30F2O4/c1-18(2)8-6-4-3-5-7-9-25(33)19-10-12-20(13-11-19)30-21-14-23(31)26(34)16-28(21)36-29-17-27(35)24(32)15-22(29)30/h10-18,34H,3-9H2,1-2H3
InChIKeyFVNUELXRHPQSPD-UHFFFAOYSA-N
MW492.56 g/mol
LogP8.12
Rot. Bonds10

About 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one

2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one (PubChem CID 159277905) has the molecular formula C30H30F2O4 and a molecular weight of 492.56 g/mol. Its IUPAC name is 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one.

Molecular Properties

Compound Name2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
PubChem CID159277905
Molecular FormulaC30H30F2O4
Molecular Weight492.56 g/mol
Exact Mass492.21
IUPAC Name2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one
SMILESCC(C)CCCCCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1
InChIInChI=1S/C30H30F2O4/c1-18(2)8-6-4-3-5-7-9-25(33)19-10-12-20(13-11-19)30-21-14-23(31)26(34)16-28(21)36-29-17-27(35)24(32)15-22(29)30/h10-18,34H,3-9H2,1-2H3
InChIKeyFVNUELXRHPQSPD-UHFFFAOYSA-N
XLogP8.12
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.56
LogP ≤ 58.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

[5-[4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-3-sulfophenyl]-5-oxopentyl]-[4-[3-(methoxyphosphanylamino)propyl-dimethylazaniumyl]butyl]-dimethylazanium
CID 89267469
2,7-dichloro-9-[4-(3,4-dimethylpentanoyl)phenyl]-6-hydroxyxanthen-3-one
CID 158396640
2,7-dichloro-9-[4-[4-(2-chlorophenyl)butanoyl]phenyl]-6-hydroxyxanthen-3-one
CID 157237113
5-carbamoyl-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)benzoic acid;prop-1-yne
CID 143639076
2-[N-(carboxymethyl)-4-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2-[[(1-hydroxy-3-oxobutan-2-yl)amino]methyl]anilino]acetic acid
CID 59385709
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N-(4-methylpentan-2-yl)benzamide
CID 122494154
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-5-[2-[2,3-di(hexadecanoyloxy)propoxy-hydroxyphosphoryl]oxyethylcarbamoyl]benzoic acid
CID 25229603
5-[bis(carboxymethyl)amino]-2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-hydroxybenzoic acid
CID 88904003
2-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-4-[[1-(methylamino)-1-oxo-3-phosphonooxypropan-2-yl]carbamoyl]benzoic acid
CID 58978876
2,7-dichloro-6-hydroxy-9-[4-(3-phenylpentanoyl)phenyl]xanthen-3-one
CID 161451367
4-(2,7-dichloro-3-hydroxy-6-oxoxanthen-9-yl)-N,N-dipentylbenzamide
CID 122494149
18-methyl-1-phenylnonadecan-1-one
CID 141198244

Frequently Asked Questions

What is the IUPAC name of 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one?
The IUPAC name of 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one (CID 159277905) is 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one.
What is the SMILES notation for 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one?
The canonical SMILES for 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one is CC(C)CCCCCCCC(=O)c1ccc(-c2c3cc(F)c(=O)cc-3oc3cc(O)c(F)cc23)cc1.
What is the InChIKey of 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one?
The InChIKey is FVNUELXRHPQSPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F2O4/c1-18(2)8-6-4-3-5-7-9-25(33)19-10-12-20(13-11-19)30-21-14-23(31)26(34)16-28(21)36-29-17-27(35)24(32)15-22(29)30/h10-18,34H,3-9H2,1-2H3.
What are the key properties of 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one?
2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one has a molecular weight of 492.56 g/mol, XLogP of 8.12, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-difluoro-6-hydroxy-9-[4-(9-methyldecanoyl)phenyl]xanthen-3-one is sourced from PubChem (CID 159277905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).