4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol

C28H30O6S — CID 123420087

IUPAC4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc(-c2cccc3c2CCC3O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OCC1CC1
InChIInChI=1S/C28H30O6S/c1-32-26-15-13-24(21-4-3-5-23-22(21)12-14-25(23)29)27(28(26)34-17-18-6-7-18)33-16-19-8-10-20(11-9-19)35(2,30)31/h3-5,8-11,13,15,18,25,29H,6-7,12,14,16-17H2,1-2H3
InChIKeyVTFDMQPILCXSOX-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.11
Rot. Bonds9

About 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol

4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol (PubChem CID 123420087) has the molecular formula C28H30O6S and a molecular weight of 494.61 g/mol. Its IUPAC name is 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol.

Molecular Properties

Compound Name4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol
PubChem CID123420087
Molecular FormulaC28H30O6S
Molecular Weight494.61 g/mol
Exact Mass494.18
IUPAC Name4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol
SMILESCOc1ccc(-c2cccc3c2CCC3O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OCC1CC1
InChIInChI=1S/C28H30O6S/c1-32-26-15-13-24(21-4-3-5-23-22(21)12-14-25(23)29)27(28(26)34-17-18-6-7-18)33-16-19-8-10-20(11-9-19)35(2,30)31/h3-5,8-11,13,15,18,25,29H,6-7,12,14,16-17H2,1-2H3
InChIKeyVTFDMQPILCXSOX-UHFFFAOYSA-N
XLogP5.11
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol?
The IUPAC name of 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol (CID 123420087) is 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol.
What is the SMILES notation for 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol?
The canonical SMILES for 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol is COc1ccc(-c2cccc3c2CCC3O)c(OCc2ccc(S(C)(=O)=O)cc2)c1OCC1CC1.
What is the InChIKey of 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol?
The InChIKey is VTFDMQPILCXSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30O6S/c1-32-26-15-13-24(21-4-3-5-23-22(21)12-14-25(23)29)27(28(26)34-17-18-6-7-18)33-16-19-8-10-20(11-9-19)35(2,30)31/h3-5,8-11,13,15,18,25,29H,6-7,12,14,16-17H2,1-2H3.
What are the key properties of 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol?
4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol has a molecular weight of 494.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclopropylmethoxy)-4-methoxy-2-[(4-methylsulfonylphenyl)methoxy]phenyl]-2,3-dihydro-1H-inden-1-ol is sourced from PubChem (CID 123420087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).