methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate

C29H32FNO3 — CID 131854388

IUPACmethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate
SMILESCC=Cc1c(C(C)C)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H32FNO3/c1-7-11-23-25(26(29(32)33-6)28(19(4)5)31-27(23)18(2)3)22-15-14-21(30)16-24(22)34-17-20-12-9-8-10-13-20/h7-16,18-19H,17H2,1-6H3
InChIKeyQWTRYAHNNFYENI-UHFFFAOYSA-N
MW461.58 g/mol
LogP7.53
Rot. Bonds8

About methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate

methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate (PubChem CID 131854388) has the molecular formula C29H32FNO3 and a molecular weight of 461.58 g/mol. Its IUPAC name is methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate
PubChem CID131854388
Molecular FormulaC29H32FNO3
Molecular Weight461.58 g/mol
Exact Mass461.24
IUPAC Namemethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate
SMILESCC=Cc1c(C(C)C)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1OCc1ccccc1
InChIInChI=1S/C29H32FNO3/c1-7-11-23-25(26(29(32)33-6)28(19(4)5)31-27(23)18(2)3)22-15-14-21(30)16-24(22)34-17-20-12-9-8-10-13-20/h7-16,18-19H,17H2,1-6H3
InChIKeyQWTRYAHNNFYENI-UHFFFAOYSA-N
XLogP7.53
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.58
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate with MolForge

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Related Compounds

1-[4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-[(E)-prop-1-enyl]-3-pyridinyl]ethanol
CID 66576985
2-[4-(2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enyl-3-pyridinyl]ethanol
CID 67483824
2-(4-fluoro-2-phenylmethoxyphenyl)-4,6-di(propan-2-yl)-3-propylbenzaldehyde
CID 22004925
dimethyl 3-[4-fluoro-2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388008
dimethyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 78357965
dimethyl 3-[2-[(3-fluorophenyl)methoxy]phenyl]-1-phenylpyrazole-4,5-dicarboxylate
CID 169388382
methyl 6-fluoro-5-phenylmethoxypyridine-3-carboxylate
CID 164892253
methyl 6-fluoro-4-phenylmethoxy-1H-indole-2-carboxylate
CID 10709261
methyl 2-[2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 175426334
methyl 2-[(E)-2-(4-fluorophenyl)ethenyl]-6-hydroxy-4-phenylmethoxybenzoate
CID 163207609
N-benzyl-5-(2-ethoxy-4-fluorophenyl)pyridine-2-carboxamide
CID 172899132
methyl 6-methyl-3-phenylmethoxypyridine-2-carboxylate
CID 145241727

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate (CID 131854388) is methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate is CC=Cc1c(C(C)C)nc(C(C)C)c(C(=O)OC)c1-c1ccc(F)cc1OCc1ccccc1.
What is the InChIKey of methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate?
The InChIKey is QWTRYAHNNFYENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FNO3/c1-7-11-23-25(26(29(32)33-6)28(19(4)5)31-27(23)18(2)3)22-15-14-21(30)16-24(22)34-17-20-12-9-8-10-13-20/h7-16,18-19H,17H2,1-6H3.
What are the key properties of methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate?
methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate has a molecular weight of 461.58 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluoro-2-phenylmethoxyphenyl)-2,6-di(propan-2-yl)-5-prop-1-enylpyridine-3-carboxylate is sourced from PubChem (CID 131854388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).