3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

C30H30F3NO3S — CID 134520810

IUPAC3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
SMILESCCOc1cc(F)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SC2)cc1F
InChIInChI=1S/C30H30F3NO3S/c1-2-36-28-16-26(32)24(15-27(28)33)25-18-38-29-14-20(35)6-9-23(29)30(25)19-4-7-21(8-5-19)37-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,35H,2-3,10-13,17-18H2,1H3/t22-/m0/s1
InChIKeyHPCBPKUFGSYFLC-QFIPXVFZSA-N
MW541.64 g/mol
LogP6.95
Rot. Bonds9

About 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol

3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (PubChem CID 134520810) has the molecular formula C30H30F3NO3S and a molecular weight of 541.64 g/mol. Its IUPAC name is 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.

Molecular Properties

Compound Name3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
PubChem CID134520810
Molecular FormulaC30H30F3NO3S
Molecular Weight541.64 g/mol
Exact Mass541.19
IUPAC Name3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol
SMILESCCOc1cc(F)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SC2)cc1F
InChIInChI=1S/C30H30F3NO3S/c1-2-36-28-16-26(32)24(15-27(28)33)25-18-38-29-14-20(35)6-9-23(29)30(25)19-4-7-21(8-5-19)37-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,35H,2-3,10-13,17-18H2,1H3/t22-/m0/s1
InChIKeyHPCBPKUFGSYFLC-QFIPXVFZSA-N
XLogP6.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The IUPAC name of 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol (CID 134520810) is 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol.
What is the SMILES notation for 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The canonical SMILES for 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is CCOc1cc(F)c(C2=C(c3ccc(O[C@H]4CCN(CCCF)C4)cc3)c3ccc(O)cc3SC2)cc1F.
What is the InChIKey of 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
The InChIKey is HPCBPKUFGSYFLC-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H30F3NO3S/c1-2-36-28-16-26(32)24(15-27(28)33)25-18-38-29-14-20(35)6-9-23(29)30(25)19-4-7-21(8-5-19)37-22-10-13-34(17-22)12-3-11-31/h4-9,14-16,22,35H,2-3,10-13,17-18H2,1H3/t22-/m0/s1.
What are the key properties of 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol?
3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol has a molecular weight of 541.64 g/mol, XLogP of 6.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxy-2,5-difluorophenyl)-4-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-2H-thiochromen-7-ol is sourced from PubChem (CID 134520810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).