3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

C29H29F2NO2S — CID 134520828

IUPAC3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
SMILESOc1ccc2c(c1)SCC(c1ccc(CF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H29F2NO2S/c30-13-1-14-32-15-12-25(18-32)34-24-9-6-22(7-10-24)29-26-11-8-23(33)16-28(26)35-19-27(29)21-4-2-20(17-31)3-5-21/h2-11,16,25,33H,1,12-15,17-19H2/t25-/m0/s1
InChIKeyMRYGBSFZCTXBBV-VWLOTQADSA-N
MW493.62 g/mol
LogP6.74
Rot. Bonds8

About 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (PubChem CID 134520828) has the molecular formula C29H29F2NO2S and a molecular weight of 493.62 g/mol. Its IUPAC name is 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.

Molecular Properties

Compound Name3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
PubChem CID134520828
Molecular FormulaC29H29F2NO2S
Molecular Weight493.62 g/mol
Exact Mass493.19
IUPAC Name3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
SMILESOc1ccc2c(c1)SCC(c1ccc(CF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C29H29F2NO2S/c30-13-1-14-32-15-12-25(18-32)34-24-9-6-22(7-10-24)29-26-11-8-23(33)16-28(26)35-19-27(29)21-4-2-20(17-31)3-5-21/h2-11,16,25,33H,1,12-15,17-19H2/t25-/m0/s1
InChIKeyMRYGBSFZCTXBBV-VWLOTQADSA-N
XLogP6.74
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.62
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The IUPAC name of 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (CID 134520828) is 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.
What is the SMILES notation for 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The canonical SMILES for 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is Oc1ccc2c(c1)SCC(c1ccc(CF)cc1)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The InChIKey is MRYGBSFZCTXBBV-VWLOTQADSA-N. The full InChI is InChI=1S/C29H29F2NO2S/c30-13-1-14-32-15-12-25(18-32)34-24-9-6-22(7-10-24)29-26-11-8-23(33)16-28(26)35-19-27(29)21-4-2-20(17-31)3-5-21/h2-11,16,25,33H,1,12-15,17-19H2/t25-/m0/s1.
What are the key properties of 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol has a molecular weight of 493.62 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(fluoromethyl)phenyl]-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is sourced from PubChem (CID 134520828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).