[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate

C26H22F4O6 — CID 102521110

IUPAC[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
SMILESCCCOc1cc(F)c(C(=O)Oc2ccc(OC(=O)c3c(F)cc(OCCC)cc3F)cc2)c(F)c1
InChIInChI=1S/C26H22F4O6/c1-3-9-33-17-11-19(27)23(20(28)12-17)25(31)35-15-5-7-16(8-6-15)36-26(32)24-21(29)13-18(14-22(24)30)34-10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyQVPCNXQVRZSHQI-UHFFFAOYSA-N
MW506.45 g/mol
LogP6.26
Rot. Bonds10

About [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate

[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate (PubChem CID 102521110) has the molecular formula C26H22F4O6 and a molecular weight of 506.45 g/mol. Its IUPAC name is [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate.

Molecular Properties

Compound Name[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
PubChem CID102521110
Molecular FormulaC26H22F4O6
Molecular Weight506.45 g/mol
Exact Mass506.14
IUPAC Name[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
SMILESCCCOc1cc(F)c(C(=O)Oc2ccc(OC(=O)c3c(F)cc(OCCC)cc3F)cc2)c(F)c1
InChIInChI=1S/C26H22F4O6/c1-3-9-33-17-11-19(27)23(20(28)12-17)25(31)35-15-5-7-16(8-6-15)36-26(32)24-21(29)13-18(14-22(24)30)34-10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3
InChIKeyQVPCNXQVRZSHQI-UHFFFAOYSA-N
XLogP6.26
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.45
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-2,6-difluoro-4-propoxybenzamide
CID 149430518
1-(2-fluoro-5-propoxyphenyl)ethanone
CID 83988784
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
CID 139799256
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-hydroxyphenyl) 4-propoxybenzoate
CID 22925850
methyl 4-(2-aminoethoxy)-2,6-difluorobenzoate;hydrochloride
CID 69214837
[4-(4-acetyloxyphenoxy)carbonylphenyl] 4-propoxybenzoate
CID 58981515
1-(2-fluoro-4-propoxyphenyl)prop-2-en-1-one
CID 19101297
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-fluorophenyl) 2,6-difluoro-4-(1-pentylsilinan-4-yl)benzoate
CID 54356523
[6-(4-decoxyphenyl)-3-pyridinyl] 2,6-difluoro-4-hexylbenzoate
CID 139795123

Frequently Asked Questions

What is the IUPAC name of [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate?
The IUPAC name of [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate (CID 102521110) is [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate.
What is the SMILES notation for [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate?
The canonical SMILES for [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate is CCCOc1cc(F)c(C(=O)Oc2ccc(OC(=O)c3c(F)cc(OCCC)cc3F)cc2)c(F)c1.
What is the InChIKey of [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate?
The InChIKey is QVPCNXQVRZSHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4O6/c1-3-9-33-17-11-19(27)23(20(28)12-17)25(31)35-15-5-7-16(8-6-15)36-26(32)24-21(29)13-18(14-22(24)30)34-10-4-2/h5-8,11-14H,3-4,9-10H2,1-2H3.
What are the key properties of [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate?
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate has a molecular weight of 506.45 g/mol, XLogP of 6.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate is sourced from PubChem (CID 102521110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).