methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate

C27H23FN2O5 — CID 5304473

IUPACmethyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C27H23FN2O5/c1-17-24(27(31)33-3)25(20(15-29)26(35-17)30-12-6-7-13-30)18-10-11-22(23(14-18)32-2)34-16-19-8-4-5-9-21(19)28/h4-14,25H,16H2,1-3H3
InChIKeyTXWGCEGZDWOMSV-UHFFFAOYSA-N
MW474.49 g/mol
LogP5.17
Rot. Bonds7

About methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate

methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate (PubChem CID 5304473) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
PubChem CID5304473
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Namemethyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OCc2ccccc2F)c(OC)c1
InChIInChI=1S/C27H23FN2O5/c1-17-24(27(31)33-3)25(20(15-29)26(35-17)30-12-6-7-13-30)18-10-11-22(23(14-18)32-2)34-16-19-8-4-5-9-21(19)28/h4-14,25H,16H2,1-3H3
InChIKeyTXWGCEGZDWOMSV-UHFFFAOYSA-N
XLogP5.17
TPSA82.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.49
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl (4R)-5-cyano-2-methyl-6-pyrrol-1-yl-4-(3,4,5-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 42583824
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
methyl (4S)-6-amino-4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 995715
ethyl (4S)-5-cyano-4-(3-methoxyphenyl)-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7347089
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
ethyl (4R)-5-cyano-2-methyl-4-phenyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate
CID 7343900
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-methylbenzoate
CID 19127179
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 5-cyano-2-methyl-6-pyrrol-1-yl-4-(2,3,4-trimethoxyphenyl)-4H-pyran-3-carboxylate
CID 5301854

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate (CID 5304473) is methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(n2cccc2)=C(C#N)C1c1ccc(OCc2ccccc2F)c(OC)c1.
What is the InChIKey of methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
The InChIKey is TXWGCEGZDWOMSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN2O5/c1-17-24(27(31)33-3)25(20(15-29)26(35-17)30-12-6-7-13-30)18-10-11-22(23(14-18)32-2)34-16-19-8-4-5-9-21(19)28/h4-14,25H,16H2,1-3H3.
What are the key properties of methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate?
methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate has a molecular weight of 474.49 g/mol, XLogP of 5.17, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-6-pyrrol-1-yl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5304473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).