methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate

C27H27FO4 — CID 141408566

IUPACmethyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C27H27FO4/c1-4-22(27(29)31-3)20-10-9-19-11-14-25(32-26(19)15-20)18-7-5-17(6-8-18)23-16-21(30-2)12-13-24(23)28/h5-10,12-13,15-16,22,25H,4,11,14H2,1-3H3
InChIKeyUUESYFMXFVEGTH-UHFFFAOYSA-N
MW434.51 g/mol
LogP6.23
Rot. Bonds6

About methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate

methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate (PubChem CID 141408566) has the molecular formula C27H27FO4 and a molecular weight of 434.51 g/mol. Its IUPAC name is methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
PubChem CID141408566
Molecular FormulaC27H27FO4
Molecular Weight434.51 g/mol
Exact Mass434.19
IUPAC Namemethyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate
SMILESCCC(C(=O)OC)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2
InChIInChI=1S/C27H27FO4/c1-4-22(27(29)31-3)20-10-9-19-11-14-25(32-26(19)15-20)18-7-5-17(6-8-18)23-16-21(30-2)12-13-24(23)28/h5-10,12-13,15-16,22,25H,4,11,14H2,1-3H3
InChIKeyUUESYFMXFVEGTH-UHFFFAOYSA-N
XLogP6.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.51
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]hexanoic acid
CID 123299024
(3S)-3-cyclopropyl-3-[2-[4-[2-fluoro-5-(trifluoromethoxy)phenyl]phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 118642377
methyl 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate
CID 118638052
3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoic acid
CID 118638045
lithium;(3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid;methyl (3R)-3-cyclopropyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoate;hydroxide
CID 159633460
3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-pyrano[2,3-b]pyridin-7-yl]-2-methylpropanoic acid
CID 123899402
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 123161303
lithium;(3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid;methyl (3R)-3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoate;hydroxide
CID 158425220
cyclopropane;methyl 3-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-1,2,3,4-tetrahydroquinolin-7-yl]-2-methylpropanoate
CID 145377850
3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
CID 118638062
3-cyclopropyl-3-[2-[3-(5,5-dimethylcyclopenten-1-yl)-4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
CID 90372367
3-cyclopropyl-3-[2-[5-(2-fluoro-5-methoxyphenyl)-2-pyridinyl]-2,3-dihydro-1-benzofuran-6-yl]propanoic acid
CID 118883151

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate?
The IUPAC name of methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate (CID 141408566) is methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate.
What is the SMILES notation for methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate?
The canonical SMILES for methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate is CCC(C(=O)OC)c1ccc2c(c1)OC(c1ccc(-c3cc(OC)ccc3F)cc1)CC2.
What is the InChIKey of methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate?
The InChIKey is UUESYFMXFVEGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FO4/c1-4-22(27(29)31-3)20-10-9-19-11-14-25(32-26(19)15-20)18-7-5-17(6-8-18)23-16-21(30-2)12-13-24(23)28/h5-10,12-13,15-16,22,25H,4,11,14H2,1-3H3.
What are the key properties of methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate?
methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate has a molecular weight of 434.51 g/mol, XLogP of 6.23, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-(2-fluoro-5-methoxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]butanoate is sourced from PubChem (CID 141408566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).