methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate

C27H26FNO3 — CID 145014351

IUPACmethyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2
InChIInChI=1S/C27H26FNO3/c1-17(27(30)32-3)12-18-4-5-19-6-7-22(14-23(19)13-18)24-9-8-20(15-25(24)28)21-10-11-29-26(16-21)31-2/h4-5,8-11,13-17H,6-7,12H2,1-3H3/t17-/m0/s1
InChIKeyQEOUDBXJQHJALC-KRWDZBQOSA-N
MW431.51 g/mol
LogP5.73
Rot. Bonds6

About methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate

methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate (PubChem CID 145014351) has the molecular formula C27H26FNO3 and a molecular weight of 431.51 g/mol. Its IUPAC name is methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate
PubChem CID145014351
Molecular FormulaC27H26FNO3
Molecular Weight431.51 g/mol
Exact Mass431.19
IUPAC Namemethyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate
SMILESCOC(=O)[C@@H](C)Cc1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2
InChIInChI=1S/C27H26FNO3/c1-17(27(30)32-3)12-18-4-5-19-6-7-22(14-23(19)13-18)24-9-8-20(15-25(24)28)21-10-11-29-26(16-21)31-2/h4-5,8-11,13-17H,6-7,12H2,1-3H3/t17-/m0/s1
InChIKeyQEOUDBXJQHJALC-KRWDZBQOSA-N
XLogP5.73
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.51
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate 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 methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate?
The IUPAC name of methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate (CID 145014351) is methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate.
What is the SMILES notation for methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate?
The canonical SMILES for methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate is COC(=O)[C@@H](C)Cc1ccc2c(c1)C=C(c1ccc(-c3ccnc(OC)c3)cc1F)CC2.
What is the InChIKey of methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate?
The InChIKey is QEOUDBXJQHJALC-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H26FNO3/c1-17(27(30)32-3)12-18-4-5-19-6-7-22(14-23(19)13-18)24-9-8-20(15-25(24)28)21-10-11-29-26(16-21)31-2/h4-5,8-11,13-17H,6-7,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate?
methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate has a molecular weight of 431.51 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-[7-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-5,6-dihydronaphthalen-2-yl]-2-methylpropanoate is sourced from PubChem (CID 145014351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).