[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate

C25H21F2NO4 — CID 58503578

IUPAC[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate
SMILESO=COc1ccccc1C(=O)Nc1c(F)cc(-c2cccc(OC3CCCC3)c2)cc1F
InChIInChI=1S/C25H21F2NO4/c26-21-13-17(16-6-5-9-19(12-16)32-18-7-1-2-8-18)14-22(27)24(21)28-25(30)20-10-3-4-11-23(20)31-15-29/h3-6,9-15,18H,1-2,7-8H2,(H,28,30)
InChIKeyYJRCHSIWFXNYBF-UHFFFAOYSA-N
MW437.44 g/mol
LogP5.74
Rot. Bonds7

About [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate

[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate (PubChem CID 58503578) has the molecular formula C25H21F2NO4 and a molecular weight of 437.44 g/mol. Its IUPAC name is [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate.

Molecular Properties

Compound Name[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate
PubChem CID58503578
Molecular FormulaC25H21F2NO4
Molecular Weight437.44 g/mol
Exact Mass437.14
IUPAC Name[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate
SMILESO=COc1ccccc1C(=O)Nc1c(F)cc(-c2cccc(OC3CCCC3)c2)cc1F
InChIInChI=1S/C25H21F2NO4/c26-21-13-17(16-6-5-9-19(12-16)32-18-7-1-2-8-18)14-22(27)24(21)28-25(30)20-10-3-4-11-23(20)31-15-29/h3-6,9-15,18H,1-2,7-8H2,(H,28,30)
InChIKeyYJRCHSIWFXNYBF-UHFFFAOYSA-N
XLogP5.74
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.44
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate?
The IUPAC name of [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate (CID 58503578) is [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate.
What is the SMILES notation for [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate?
The canonical SMILES for [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate is O=COc1ccccc1C(=O)Nc1c(F)cc(-c2cccc(OC3CCCC3)c2)cc1F.
What is the InChIKey of [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate?
The InChIKey is YJRCHSIWFXNYBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO4/c26-21-13-17(16-6-5-9-19(12-16)32-18-7-1-2-8-18)14-22(27)24(21)28-25(30)20-10-3-4-11-23(20)31-15-29/h3-6,9-15,18H,1-2,7-8H2,(H,28,30).
What are the key properties of [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate?
[2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate has a molecular weight of 437.44 g/mol, XLogP of 5.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[4-(3-cyclopentyloxyphenyl)-2,6-difluorophenyl]carbamoyl]phenyl] formate is sourced from PubChem (CID 58503578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).