CID 166771801

C27H28FNO4 — CID 166771801

IUPAC—
SMILESCc1cc(-n2c3c(c4c(O)cccc42)C2(CC4(CC(C(=O)O)C4)C2)OCC3(C)C)ccc1F
InChIInChI=1S/C27H28FNO4/c1-15-9-17(7-8-18(15)28)29-19-5-4-6-20(30)21(19)22-23(29)25(2,3)14-33-27(22)12-26(13-27)10-16(11-26)24(31)32/h4-9,16,30H,10-14H2,1-3H3,(H,31,32)
InChIKeyMNMIYMPBAVOGBK-UHFFFAOYSA-N
MW449.52 g/mol
LogP5.56
Rot. Bonds2

About CID 166771801

CID 166771801 (PubChem CID 166771801) has the molecular formula C27H28FNO4 and a molecular weight of 449.52 g/mol.

Molecular Properties

Compound NameCID 166771801
PubChem CID166771801
Molecular FormulaC27H28FNO4
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name—
SMILESCc1cc(-n2c3c(c4c(O)cccc42)C2(CC4(CC(C(=O)O)C4)C2)OCC3(C)C)ccc1F
InChIInChI=1S/C27H28FNO4/c1-15-9-17(7-8-18(15)28)29-19-5-4-6-20(30)21(19)22-23(29)25(2,3)14-33-27(22)12-26(13-27)10-16(11-26)24(31)32/h4-9,16,30H,10-14H2,1-3H3,(H,31,32)
InChIKeyMNMIYMPBAVOGBK-UHFFFAOYSA-N
XLogP5.56
TPSA71.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.52
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 166771801?
The IUPAC name of CID 166771801 (CID 166771801) is not available.
What is the SMILES notation for CID 166771801?
The canonical SMILES for CID 166771801 is Cc1cc(-n2c3c(c4c(O)cccc42)C2(CC4(CC(C(=O)O)C4)C2)OCC3(C)C)ccc1F.
What is the InChIKey of CID 166771801?
The InChIKey is MNMIYMPBAVOGBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FNO4/c1-15-9-17(7-8-18(15)28)29-19-5-4-6-20(30)21(19)22-23(29)25(2,3)14-33-27(22)12-26(13-27)10-16(11-26)24(31)32/h4-9,16,30H,10-14H2,1-3H3,(H,31,32).
What are the key properties of CID 166771801?
CID 166771801 has a molecular weight of 449.52 g/mol, XLogP of 5.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166771801 is sourced from PubChem (CID 166771801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).