5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one

C30H31NO6S — CID 52919103

IUPAC5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Oc1ccc(-c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C30H31NO6S/c1-19-16-23(35-14-5-15-38(3,33)34)17-20(2)30(19)26-7-4-6-25-24(26)12-13-27(25)36-22-10-8-21(9-11-22)28-18-29(32)31-37-28/h4,6-11,16-18,27H,5,12-15H2,1-3H3,(H,31,32)
InChIKeyOBCAGBPEIOOTHR-UHFFFAOYSA-N
MW533.65 g/mol
LogP5.80
Rot. Bonds9

About 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one

5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one (PubChem CID 52919103) has the molecular formula C30H31NO6S and a molecular weight of 533.65 g/mol. Its IUPAC name is 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one.

Molecular Properties

Compound Name5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
PubChem CID52919103
Molecular FormulaC30H31NO6S
Molecular Weight533.65 g/mol
Exact Mass533.19
IUPAC Name5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one
SMILESCc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Oc1ccc(-c2cc(=O)[nH]o2)cc1
InChIInChI=1S/C30H31NO6S/c1-19-16-23(35-14-5-15-38(3,33)34)17-20(2)30(19)26-7-4-6-25-24(26)12-13-27(25)36-22-10-8-21(9-11-22)28-18-29(32)31-37-28/h4,6-11,16-18,27H,5,12-15H2,1-3H3,(H,31,32)
InChIKeyOBCAGBPEIOOTHR-UHFFFAOYSA-N
XLogP5.80
TPSA98.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.65
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[4-[(4-pyrimidin-5-yl-2,3-dihydro-1H-inden-1-yl)oxy]phenyl]-1,2-oxazol-3-one
CID 52919227
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydrofuro[3,2-c]pyridin-3-yl]acetic acid
CID 123213626
1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
CID 139322361
1-(4-cyclopropylphenoxy)-4-[2,6-dimethyl-4-(4-methylsulfonylbutoxy)phenyl]-7-fluoro-2,3-dihydro-1H-indene
CID 126626877
5-[4-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,1-dioxothiazinan-3-one
CID 67121856
[1-methyl-3-(3-methylsulfonylpropoxy)-5,7-dihydrobenzo[d][2]benzoxepin-8-yl]methanol
CID 118619524
2-[6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]amino]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 77385559
2-[6-[[(1R)-4-[4-(3-hydroxy-3-methylbutoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 121408293
acetic acid;6-[[4-[4-(3-ethylsulfanylpropoxy)-2,6-dimethylphenyl]-2,3-dihydro-1H-inden-1-yl]oxy]-2,3-dihydro-1-benzothiophene
CID 144792289
methyl 2-[(3S)-6-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]-(2,2,2-trifluoroacetyl)amino]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 123284080
3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]aniline
CID 72695571
[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2-methylphenyl]methanol
CID 58082934

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one?
The IUPAC name of 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one (CID 52919103) is 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one.
What is the SMILES notation for 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one?
The canonical SMILES for 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one is Cc1cc(OCCCS(C)(=O)=O)cc(C)c1-c1cccc2c1CCC2Oc1ccc(-c2cc(=O)[nH]o2)cc1.
What is the InChIKey of 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one?
The InChIKey is OBCAGBPEIOOTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31NO6S/c1-19-16-23(35-14-5-15-38(3,33)34)17-20(2)30(19)26-7-4-6-25-24(26)12-13-27(25)36-22-10-8-21(9-11-22)28-18-29(32)31-37-28/h4,6-11,16-18,27H,5,12-15H2,1-3H3,(H,31,32).
What are the key properties of 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one?
5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one has a molecular weight of 533.65 g/mol, XLogP of 5.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[[4-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-1,2-oxazol-3-one is sourced from PubChem (CID 52919103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).