6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C31H30F5NO3 — CID 130232762

IUPAC6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H30F5NO3/c32-14-2-15-37-16-13-22(18-37)39-20-7-5-19(6-8-20)29-24(23-10-9-21(17-27(23)33)40-31(35)36)3-1-4-26-25(29)11-12-28(38)30(26)34/h5-12,17,22,31,38H,1-4,13-16,18H2/t22-/m0/s1
InChIKeyGQXDOOQZYUMRGG-QFIPXVFZSA-N
MW559.58 g/mol
LogP7.38
Rot. Bonds9

About 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130232762) has the molecular formula C31H30F5NO3 and a molecular weight of 559.58 g/mol. Its IUPAC name is 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130232762
Molecular FormulaC31H30F5NO3
Molecular Weight559.58 g/mol
Exact Mass559.21
IUPAC Name6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C31H30F5NO3/c32-14-2-15-37-16-13-22(18-37)39-20-7-5-19(6-8-20)29-24(23-10-9-21(17-27(23)33)40-31(35)36)3-1-4-26-25(29)11-12-28(38)30(26)34/h5-12,17,22,31,38H,1-4,13-16,18H2/t22-/m0/s1
InChIKeyGQXDOOQZYUMRGG-QFIPXVFZSA-N
XLogP7.38
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.58
LogP ≤ 57.38
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 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130232762) is 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1F)CCCC(c1ccc(OC(F)F)cc1F)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is GQXDOOQZYUMRGG-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H30F5NO3/c32-14-2-15-37-16-13-22(18-37)39-20-7-5-19(6-8-20)29-24(23-10-9-21(17-27(23)33)40-31(35)36)3-1-4-26-25(29)11-12-28(38)30(26)34/h5-12,17,22,31,38H,1-4,13-16,18H2/t22-/m0/s1.
What are the key properties of 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 559.58 g/mol, XLogP of 7.38, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(difluoromethoxy)-2-fluorophenyl]-1-fluoro-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130232762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).