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

C28H27FO3 — CID 118637983

IUPAC3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCc1cccc(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)c(F)c2)c1
InChIInChI=1S/C28H27FO3/c1-17-3-2-4-20(13-17)21-9-11-23(25(29)14-21)26-12-10-19-7-8-22(15-27(19)32-26)24(16-28(30)31)18-5-6-18/h2-4,7-9,11,13-15,18,24,26H,5-6,10,12,16H2,1H3,(H,30,31)
InChIKeyFDAPFKPCSURZSD-UHFFFAOYSA-N
MW430.52 g/mol
LogP6.84
Rot. Bonds6

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

3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118637983) has the molecular formula C28H27FO3 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118637983
Molecular FormulaC28H27FO3
Molecular Weight430.52 g/mol
Exact Mass430.19
IUPAC Name3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCc1cccc(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)c(F)c2)c1
InChIInChI=1S/C28H27FO3/c1-17-3-2-4-20(13-17)21-9-11-23(25(29)14-21)26-12-10-19-7-8-22(15-27(19)32-26)24(16-28(30)31)18-5-6-18/h2-4,7-9,11,13-15,18,24,26H,5-6,10,12,16H2,1H3,(H,30,31)
InChIKeyFDAPFKPCSURZSD-UHFFFAOYSA-N
XLogP6.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118637983) is 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is Cc1cccc(-c2ccc(C3CCc4ccc(C(CC(=O)O)C5CC5)cc4O3)c(F)c2)c1.
What is the InChIKey of 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is FDAPFKPCSURZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FO3/c1-17-3-2-4-20(13-17)21-9-11-23(25(29)14-21)26-12-10-19-7-8-22(15-27(19)32-26)24(16-28(30)31)18-5-6-18/h2-4,7-9,11,13-15,18,24,26H,5-6,10,12,16H2,1H3,(H,30,31).
What are the key properties of 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 430.52 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclopropyl-3-[2-[2-fluoro-4-(3-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118637983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).