3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

C27H25FO4 — CID 123161303

IUPAC3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(O)ccc3F)cc1)CC2)C1CC1
InChIInChI=1S/C27H25FO4/c28-24-11-10-21(29)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)32-25)22(15-27(30)31)16-1-2-16/h3-8,10-11,13-14,16,22,25,29H,1-2,9,12,15H2,(H,30,31)
InChIKeyRRAFDELTVNJONR-UHFFFAOYSA-N
MW432.49 g/mol
LogP6.23
Rot. Bonds6

About 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid

3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 123161303) has the molecular formula C27H25FO4 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID123161303
Molecular FormulaC27H25FO4
Molecular Weight432.49 g/mol
Exact Mass432.17
IUPAC Name3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESO=C(O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(O)ccc3F)cc1)CC2)C1CC1
InChIInChI=1S/C27H25FO4/c28-24-11-10-21(29)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)32-25)22(15-27(30)31)16-1-2-16/h3-8,10-11,13-14,16,22,25,29H,1-2,9,12,15H2,(H,30,31)
InChIKeyRRAFDELTVNJONR-UHFFFAOYSA-N
XLogP6.23
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.49
LogP ≤ 56.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 123161303) is 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is O=C(O)CC(c1ccc2c(c1)OC(c1ccc(-c3cc(O)ccc3F)cc1)CC2)C1CC1.
What is the InChIKey of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is RRAFDELTVNJONR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FO4/c28-24-11-10-21(29)14-23(24)17-3-5-18(6-4-17)25-12-9-19-7-8-20(13-26(19)32-25)22(15-27(30)31)16-1-2-16/h3-8,10-11,13-14,16,22,25,29H,1-2,9,12,15H2,(H,30,31).
What are the key properties of 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 432.49 g/mol, XLogP of 6.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[4-(2-fluoro-5-hydroxyphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 123161303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).