phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C28H28FNO5S — CID 71618469

IUPACphenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)Oc4ccccc4)CC2)O3)cc1F
InChIInChI=1S/C28H28FNO5S/c1-36(32,33)19-23-8-7-21(18-25(23)29)20-9-10-26-22(17-20)11-12-28(35-26)13-15-30(16-14-28)27(31)34-24-5-3-2-4-6-24/h2-10,17-18H,11-16,19H2,1H3
InChIKeyYZVQBWLSRUCORN-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.40
Rot. Bonds4

About phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 71618469) has the molecular formula C28H28FNO5S and a molecular weight of 509.60 g/mol. Its IUPAC name is phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Namephenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID71618469
Molecular FormulaC28H28FNO5S
Molecular Weight509.60 g/mol
Exact Mass509.17
IUPAC Namephenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)Oc4ccccc4)CC2)O3)cc1F
InChIInChI=1S/C28H28FNO5S/c1-36(32,33)19-23-8-7-21(18-25(23)29)20-9-10-26-22(17-20)11-12-28(35-26)13-15-30(16-14-28)27(31)34-24-5-3-2-4-6-24/h2-10,17-18H,11-16,19H2,1H3
InChIKeyYZVQBWLSRUCORN-UHFFFAOYSA-N
XLogP5.40
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 71618469) is phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CS(=O)(=O)Cc1ccc(-c2ccc3c(c2)CCC2(CCN(C(=O)Oc4ccccc4)CC2)O3)cc1F.
What is the InChIKey of phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is YZVQBWLSRUCORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FNO5S/c1-36(32,33)19-23-8-7-21(18-25(23)29)20-9-10-26-22(17-20)11-12-28(35-26)13-15-30(16-14-28)27(31)34-24-5-3-2-4-6-24/h2-10,17-18H,11-16,19H2,1H3.
What are the key properties of phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 509.60 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 6-[3-fluoro-4-(methylsulfonylmethyl)phenyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 71618469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).