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

C28H28O3S — CID 118637973

IUPAC(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCSc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIInChI=1S/C28H28O3S/c1-32-24-4-2-3-22(15-24)18-5-9-20(10-6-18)26-14-13-21-11-12-23(16-27(21)31-26)25(17-28(29)30)19-7-8-19/h2-6,9-12,15-16,19,25-26H,7-8,13-14,17H2,1H3,(H,29,30)/t25-,26?/m0/s1
InChIKeyXEHBGEBFRFTGDB-PMCHYTPCSA-N
MW444.60 g/mol
LogP7.11
Rot. Bonds7

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

(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (PubChem CID 118637973) has the molecular formula C28H28O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
PubChem CID118637973
Molecular FormulaC28H28O3S
Molecular Weight444.60 g/mol
Exact Mass444.18
IUPAC Name(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid
SMILESCSc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1
InChIInChI=1S/C28H28O3S/c1-32-24-4-2-3-22(15-24)18-5-9-20(10-6-18)26-14-13-21-11-12-23(16-27(21)31-26)25(17-28(29)30)19-7-8-19/h2-6,9-12,15-16,19,25-26H,7-8,13-14,17H2,1H3,(H,29,30)/t25-,26?/m0/s1
InChIKeyXEHBGEBFRFTGDB-PMCHYTPCSA-N
XLogP7.11
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The IUPAC name of (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid (CID 118637973) is (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid.
What is the SMILES notation for (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The canonical SMILES for (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is CSc1cccc(-c2ccc(C3CCc4ccc([C@@H](CC(=O)O)C5CC5)cc4O3)cc2)c1.
What is the InChIKey of (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
The InChIKey is XEHBGEBFRFTGDB-PMCHYTPCSA-N. The full InChI is InChI=1S/C28H28O3S/c1-32-24-4-2-3-22(15-24)18-5-9-20(10-6-18)26-14-13-21-11-12-23(16-27(21)31-26)25(17-28(29)30)19-7-8-19/h2-6,9-12,15-16,19,25-26H,7-8,13-14,17H2,1H3,(H,29,30)/t25-,26?/m0/s1.
What are the key properties of (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid?
(3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid has a molecular weight of 444.60 g/mol, XLogP of 7.11, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-cyclopropyl-3-[2-[4-(3-methylsulfanylphenyl)phenyl]-3,4-dihydro-2H-chromen-7-yl]propanoic acid is sourced from PubChem (CID 118637973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).