1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

C30H44F2O4 — CID 58942461

IUPAC1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3
InChIKeyKTDNDZRAHYPIHB-UHFFFAOYSA-N
MW506.67 g/mol
LogP8.16
Rot. Bonds9

About 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one

1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (PubChem CID 58942461) has the molecular formula C30H44F2O4 and a molecular weight of 506.67 g/mol. Its IUPAC name is 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
PubChem CID58942461
Molecular FormulaC30H44F2O4
Molecular Weight506.67 g/mol
Exact Mass506.32
IUPAC Name1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one
SMILESCCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1
InChIInChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3
InChIKeyKTDNDZRAHYPIHB-UHFFFAOYSA-N
XLogP8.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.67
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The IUPAC name of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one (CID 58942461) is 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one.
What is the SMILES notation for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The canonical SMILES for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is CCCC1CCC(C2CCC(C3CCC(C(F)(F)Oc4ccc(C(=O)CC)c(O)c4)CC3)CC2)OC1.
What is the InChIKey of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
The InChIKey is KTDNDZRAHYPIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44F2O4/c1-3-5-20-6-17-29(35-19-20)23-9-7-21(8-10-23)22-11-13-24(14-12-22)30(31,32)36-25-15-16-26(27(33)4-2)28(34)18-25/h15-16,18,20-24,29,34H,3-14,17,19H2,1-2H3.
What are the key properties of 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one?
1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one has a molecular weight of 506.67 g/mol, XLogP of 8.16, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[difluoro-[4-[4-(5-propyloxan-2-yl)cyclohexyl]cyclohexyl]methoxy]-2-hydroxyphenyl]propan-1-one is sourced from PubChem (CID 58942461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).