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

C30H31ClFNO2 — CID 130233396

IUPAC6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31ClFNO2/c31-29-8-2-1-6-27(29)28-7-3-5-22-19-23(34)11-14-26(22)30(28)21-9-12-24(13-10-21)35-25-15-18-33(20-25)17-4-16-32/h1-2,6,8-14,19,25,34H,3-5,7,15-18,20H2/t25-/m0/s1
InChIKeyKLUZCXSKHCEPRH-VWLOTQADSA-N
MW492.03 g/mol
LogP7.15
Rot. Bonds7

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

6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 130233396) has the molecular formula C30H31ClFNO2 and a molecular weight of 492.03 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID130233396
Molecular FormulaC30H31ClFNO2
Molecular Weight492.03 g/mol
Exact Mass491.20
IUPAC Name6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1
InChIInChI=1S/C30H31ClFNO2/c31-29-8-2-1-6-27(29)28-7-3-5-22-19-23(34)11-14-26(22)30(28)21-9-12-24(13-10-21)35-25-15-18-33(20-25)17-4-16-32/h1-2,6,8-14,19,25,34H,3-5,7,15-18,20H2/t25-/m0/s1
InChIKeyKLUZCXSKHCEPRH-VWLOTQADSA-N
XLogP7.15
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.03
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

US9714221, Example 44
CID 130232322
US9714221, Example 11
CID 130232334
US9714221, Example 111
CID 130232392
US9714221, Example 214
CID 130232400
US9714221, Example 15
CID 130232404
US9714221, Example 18
CID 130232754
US9714221, Example 165
CID 130232762
US9714221, Example 5
CID 130232781
US9714221, Example 39
CID 130232807
US9714221, Example 210
CID 130232873
US9714221, Example 8
CID 130232895
CID 130232950
CID 130232950

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 130233396) is 6-(2-chlorophenyl)-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-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccccc1Cl)=C2c1ccc(O[C@H]2CCN(CCCF)C2)cc1.
What is the InChIKey of 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is KLUZCXSKHCEPRH-VWLOTQADSA-N. The full InChI is InChI=1S/C30H31ClFNO2/c31-29-8-2-1-6-27(29)28-7-3-5-22-19-23(34)11-14-26(22)30(28)21-9-12-24(13-10-21)35-25-15-18-33(20-25)17-4-16-32/h1-2,6,8-14,19,25,34H,3-5,7,15-18,20H2/t25-/m0/s1.
What are the key properties of 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 492.03 g/mol, XLogP of 7.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-5-[4-[(3S)-1-(3-fluoropropyl)pyrrolidin-3-yl]oxyphenyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 130233396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).