3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

C30H31FO3 — CID 118638062

IUPAC3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CCC5)C(C)C(=O)O)cc4O3)cc2)c1
InChIInChI=1S/C30H31FO3/c1-18-6-14-26(31)25(16-18)20-7-9-21(10-8-20)27-15-13-22-11-12-24(17-28(22)34-27)29(19(2)30(32)33)23-4-3-5-23/h6-12,14,16-17,19,23,27,29H,3-5,13,15H2,1-2H3,(H,32,33)
InChIKeyDNFVDWXNPXOGKX-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.47
Rot. Bonds6

About 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid

3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (PubChem CID 118638062) has the molecular formula C30H31FO3 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
PubChem CID118638062
Molecular FormulaC30H31FO3
Molecular Weight458.57 g/mol
Exact Mass458.23
IUPAC Name3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid
SMILESCc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CCC5)C(C)C(=O)O)cc4O3)cc2)c1
InChIInChI=1S/C30H31FO3/c1-18-6-14-26(31)25(16-18)20-7-9-21(10-8-20)27-15-13-22-11-12-24(17-28(22)34-27)29(19(2)30(32)33)23-4-3-5-23/h6-12,14,16-17,19,23,27,29H,3-5,13,15H2,1-2H3,(H,32,33)
InChIKeyDNFVDWXNPXOGKX-UHFFFAOYSA-N
XLogP7.47
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The IUPAC name of 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid (CID 118638062) is 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is Cc1ccc(F)c(-c2ccc(C3CCc4ccc(C(C5CCC5)C(C)C(=O)O)cc4O3)cc2)c1.
What is the InChIKey of 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
The InChIKey is DNFVDWXNPXOGKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FO3/c1-18-6-14-26(31)25(16-18)20-7-9-21(10-8-20)27-15-13-22-11-12-24(17-28(22)34-27)29(19(2)30(32)33)23-4-3-5-23/h6-12,14,16-17,19,23,27,29H,3-5,13,15H2,1-2H3,(H,32,33).
What are the key properties of 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid?
3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid has a molecular weight of 458.57 g/mol, XLogP of 7.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclobutyl-3-[2-[4-(2-fluoro-5-methylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]-2-methylpropanoic acid is sourced from PubChem (CID 118638062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).