[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

C25H15ClF2O6 — CID 16521495

IUPAC[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H15ClF2O6/c1-12(21(29)13-6-8-14(9-7-13)34-25(27)28)33-24(32)18-11-10-17-19(20(18)26)23(31)16-5-3-2-4-15(16)22(17)30/h2-12,25H,1H3
InChIKeyLOJLPZGNVIAZRL-UHFFFAOYSA-N
MW484.84 g/mol
LogP5.14
Rot. Bonds6

About [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate

[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 16521495) has the molecular formula C25H15ClF2O6 and a molecular weight of 484.84 g/mol. Its IUPAC name is [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID16521495
Molecular FormulaC25H15ClF2O6
Molecular Weight484.84 g/mol
Exact Mass484.05
IUPAC Name[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)c1ccc(OC(F)F)cc1
InChIInChI=1S/C25H15ClF2O6/c1-12(21(29)13-6-8-14(9-7-13)34-25(27)28)33-24(32)18-11-10-17-19(20(18)26)23(31)16-5-3-2-4-15(16)22(17)30/h2-12,25H,1H3
InChIKeyLOJLPZGNVIAZRL-UHFFFAOYSA-N
XLogP5.14
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

[(1S)-2-oxo-1,2-diphenylethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 97081046
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 7980488
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789445
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42972946
[(2R)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-benzofuran-2-carboxylate
CID 7193714
[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 42968491
[1-[(1,1-dioxothiolan-3-yl)-methylamino]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16595684
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55313632
[(2S)-1-[(9,10-dioxoanthracen-1-yl)amino]-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 41293384

Frequently Asked Questions

What is the IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 16521495) is [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is CC(OC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O)C(=O)c1ccc(OC(F)F)cc1.
What is the InChIKey of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is LOJLPZGNVIAZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClF2O6/c1-12(21(29)13-6-8-14(9-7-13)34-25(27)28)33-24(32)18-11-10-17-19(20(18)26)23(31)16-5-3-2-4-15(16)22(17)30/h2-12,25H,1H3.
What are the key properties of [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate?
[1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 484.84 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 16521495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).