6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

C30H31ClF2N2O2 — CID 142351485

IUPAC6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc(C2=C(c3ccc(OC4CCN(CCCF)C4)nc3)c3ccc(O)c(F)c3CCC2)ccc1Cl
InChIInChI=1S/C30H31ClF2N2O2/c1-19-16-20(6-9-26(19)31)23-4-2-5-25-24(8-10-27(36)30(25)33)29(23)21-7-11-28(34-17-21)37-22-12-15-35(18-22)14-3-13-32/h6-11,16-17,22,36H,2-5,12-15,18H2,1H3
InChIKeyDYCNLIGPBPTJOX-UHFFFAOYSA-N
MW525.04 g/mol
LogP7.00
Rot. Bonds7

About 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol

6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (PubChem CID 142351485) has the molecular formula C30H31ClF2N2O2 and a molecular weight of 525.04 g/mol. Its IUPAC name is 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.

Molecular Properties

Compound Name6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
PubChem CID142351485
Molecular FormulaC30H31ClF2N2O2
Molecular Weight525.04 g/mol
Exact Mass524.20
IUPAC Name6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol
SMILESCc1cc(C2=C(c3ccc(OC4CCN(CCCF)C4)nc3)c3ccc(O)c(F)c3CCC2)ccc1Cl
InChIInChI=1S/C30H31ClF2N2O2/c1-19-16-20(6-9-26(19)31)23-4-2-5-25-24(8-10-27(36)30(25)33)29(23)21-7-11-28(34-17-21)37-22-12-15-35(18-22)14-3-13-32/h6-11,16-17,22,36H,2-5,12-15,18H2,1H3
InChIKeyDYCNLIGPBPTJOX-UHFFFAOYSA-N
XLogP7.00
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.04
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The IUPAC name of 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol (CID 142351485) is 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol.
What is the SMILES notation for 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The canonical SMILES for 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is Cc1cc(C2=C(c3ccc(OC4CCN(CCCF)C4)nc3)c3ccc(O)c(F)c3CCC2)ccc1Cl.
What is the InChIKey of 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
The InChIKey is DYCNLIGPBPTJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClF2N2O2/c1-19-16-20(6-9-26(19)31)23-4-2-5-25-24(8-10-27(36)30(25)33)29(23)21-7-11-28(34-17-21)37-22-12-15-35(18-22)14-3-13-32/h6-11,16-17,22,36H,2-5,12-15,18H2,1H3.
What are the key properties of 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol?
6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol has a molecular weight of 525.04 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-chloro-3-methylphenyl)-1-fluoro-5-[6-[1-(3-fluoropropyl)pyrrolidin-3-yl]oxy-3-pyridinyl]-8,9-dihydro-7H-benzo[7]annulen-2-ol is sourced from PubChem (CID 142351485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).