[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate

C28H29F2NO4 — CID 20782742

IUPAC[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCN(C)CC1CCCCC1(O)c1cccc(OC(=O)c2ccc(-c3ccc(F)cc3F)cc2O)c1
InChIInChI=1S/C28H29F2NO4/c1-31(2)17-20-6-3-4-13-28(20,34)19-7-5-8-22(15-19)35-27(33)24-11-9-18(14-26(24)32)23-12-10-21(29)16-25(23)30/h5,7-12,14-16,20,32,34H,3-4,6,13,17H2,1-2H3
InChIKeyWJOQPZSFIBOCCJ-UHFFFAOYSA-N
MW481.54 g/mol
LogP5.50
Rot. Bonds6

About [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate

[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate (PubChem CID 20782742) has the molecular formula C28H29F2NO4 and a molecular weight of 481.54 g/mol. Its IUPAC name is [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate.

Molecular Properties

Compound Name[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate
PubChem CID20782742
Molecular FormulaC28H29F2NO4
Molecular Weight481.54 g/mol
Exact Mass481.21
IUPAC Name[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate
SMILESCN(C)CC1CCCCC1(O)c1cccc(OC(=O)c2ccc(-c3ccc(F)cc3F)cc2O)c1
InChIInChI=1S/C28H29F2NO4/c1-31(2)17-20-6-3-4-13-28(20,34)19-7-5-8-22(15-19)35-27(33)24-11-9-18(14-26(24)32)23-12-10-21(29)16-25(23)30/h5,7-12,14-16,20,32,34H,3-4,6,13,17H2,1-2H3
InChIKeyWJOQPZSFIBOCCJ-UHFFFAOYSA-N
XLogP5.50
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.54
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate?
The IUPAC name of [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate (CID 20782742) is [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate.
What is the SMILES notation for [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate?
The canonical SMILES for [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate is CN(C)CC1CCCCC1(O)c1cccc(OC(=O)c2ccc(-c3ccc(F)cc3F)cc2O)c1.
What is the InChIKey of [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate?
The InChIKey is WJOQPZSFIBOCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2NO4/c1-31(2)17-20-6-3-4-13-28(20,34)19-7-5-8-22(15-19)35-27(33)24-11-9-18(14-26(24)32)23-12-10-21(29)16-25(23)30/h5,7-12,14-16,20,32,34H,3-4,6,13,17H2,1-2H3.
What are the key properties of [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate?
[3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate has a molecular weight of 481.54 g/mol, XLogP of 5.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[(dimethylamino)methyl]-1-hydroxycyclohexyl]phenyl] 4-(2,4-difluorophenyl)-2-hydroxybenzoate is sourced from PubChem (CID 20782742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).