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'}

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Related Compounds

cyclopropane;methyl 3-[2-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-2,3,4,5-tetrahydro-1-benzoxepin-8-yl]-2-methylpropanoate
CID 145011404
methyl (2S)-3-(2-methoxy-4-pyridinyl)-2-methylpropanoate
CID 122545540
cyclopropane;methyl 3-[3-[1-[2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]butoxy]-4-methylphenyl]-2-methylpropanoate
CID 145011377
methyl (2R)-2-methyl-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl)propanoate
CID 159670756
3-[2-[6-[[di(propan-2-yl)amino]methyl]-5-(2-methoxy-4-pyridinyl)-2-pyridinyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978216
acetylene;cyclopropane;(2S)-3-[2-[5-(diethylaminomethyl)-2-fluoro-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 145016038
ethane;methyl 2-methyl-3-(4-methylphenyl)propanoate
CID 143972030
methyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 40999693
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
3-(2-methoxy-4-pyridinyl)bicyclo[4.2.0]octa-1(6),2,4-trien-2-ol
CID 165370393
ethane;methyl (2S)-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 144899366
3-[(2S)-2-[3-[[ethyl(methyl)amino]methyl]-4-(2-methoxy-4-pyridinyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 166978190

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).