methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite

C181H193F7N6O18S — CID 160994968

IUPACmethyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite
SMILESCOC(=O)C(C)C(c1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.CSF
InChIInChI=1S/5C30H32FNO3.C30H30FNO3.CH3FS/c6*1-18(30(33)35-3)29(20-6-7-20)24-9-5-19-4-8-23(14-25(19)15-24)26-11-10-21(16-27(26)31)22-12-13-32-28(17-22)34-2;1-3-2/h5*5,9-13,15-18,20,23,29H,4,6-8,14H2,1-3H3;5,9-18,20,29H,4,6-8H2,1-3H3;1H3
InChIKeyTVCTYLVMNCOZTC-UHFFFAOYSA-N
MW2905.61 g/mol
LogP40.28
Rot. Bonds42

About methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite

methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite (PubChem CID 160994968) has the molecular formula C181H193F7N6O18S and a molecular weight of 2905.61 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite
PubChem CID160994968
Molecular FormulaC181H193F7N6O18S
Molecular Weight2905.61 g/mol
Exact Mass2903.40
IUPAC Namemethyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite
SMILESCOC(=O)C(C)C(c1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.CSF
InChIInChI=1S/5C30H32FNO3.C30H30FNO3.CH3FS/c6*1-18(30(33)35-3)29(20-6-7-20)24-9-5-19-4-8-23(14-25(19)15-24)26-11-10-21(16-27(26)31)22-12-13-32-28(17-22)34-2;1-3-2/h5*5,9-13,15-18,20,23,29H,4,6-8,14H2,1-3H3;5,9-18,20,29H,4,6-8H2,1-3H3;1H3
InChIKeyTVCTYLVMNCOZTC-UHFFFAOYSA-N
XLogP40.28
TPSA290.52 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds42
Heavy Atoms213
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002905.61
LogP ≤ 540.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite?
The IUPAC name of methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite (CID 160994968) is methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite.
What is the SMILES notation for methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite?
The canonical SMILES for methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite is COC(=O)C(C)C(c1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.COC(=O)C(C)C(c1ccc2c(c1)CC(c1ccc(-c3ccnc(OC)c3)cc1F)CC2)C1CC1.CSF.
What is the InChIKey of methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite?
The InChIKey is TVCTYLVMNCOZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/5C30H32FNO3.C30H30FNO3.CH3FS/c6*1-18(30(33)35-3)29(20-6-7-20)24-9-5-19-4-8-23(14-25(19)15-24)26-11-10-21(16-27(26)31)22-12-13-32-28(17-22)34-2;1-3-2/h5*5,9-13,15-18,20,23,29H,4,6-8,14H2,1-3H3;5,9-18,20,29H,4,6-8H2,1-3H3;1H3.
What are the key properties of methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite?
methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite has a molecular weight of 2905.61 g/mol, XLogP of 40.28, 42 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate;pentakis(methyl 3-cyclopropyl-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6,7,8-tetrahydronaphthalen-2-yl]-2-methylpropanoate);methyl thiohypofluorite is sourced from PubChem (CID 160994968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).