(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

C23H14ClFO5 — CID 55313632

IUPAC(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14ClFO5/c1-29-18-9-6-13(25)10-12(18)11-30-23(28)17-8-7-16-19(20(17)24)22(27)15-5-3-2-4-14(15)21(16)26/h2-10H,11H2,1H3
InChIKeyBHBODYOIFPOPBG-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.62
Rot. Bonds4

About (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate

(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (PubChem CID 55313632) has the molecular formula C23H14ClFO5 and a molecular weight of 424.81 g/mol. Its IUPAC name is (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.

Molecular Properties

Compound Name(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
PubChem CID55313632
Molecular FormulaC23H14ClFO5
Molecular Weight424.81 g/mol
Exact Mass424.05
IUPAC Name(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
SMILESCOc1ccc(F)cc1COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O
InChIInChI=1S/C23H14ClFO5/c1-29-18-9-6-13(25)10-12(18)11-30-23(28)17-8-7-16-19(20(17)24)22(27)15-5-3-2-4-14(15)21(16)26/h2-10H,11H2,1H3
InChIKeyBHBODYOIFPOPBG-UHFFFAOYSA-N
XLogP4.62
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-5-methylphenyl)methyl 9,10-dioxoanthracene-1-carboxylate
CID 8867472
2-ethoxyethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55354845
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55417486
[2-(2-methylpropylamino)-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521496
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 4181401
(1-cyanoindolizin-2-yl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16624698
(2,2-dichlorocyclopropyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16556459
2-(3-chlorophenoxy)ethyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 16521494
[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate
CID 55522681
(2,5-dimethoxyphenyl)methyl 2-chlorobenzoate
CID 60606971
[2-(5-fluoro-2-methoxyphenyl)-2-oxoethyl] 2-methoxybenzoate
CID 40565888
(5-fluoro-2-methoxyphenyl)methyl 2-phenylacetate
CID 55319464

Frequently Asked Questions

What is the IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The IUPAC name of (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate (CID 55313632) is (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate.
What is the SMILES notation for (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The canonical SMILES for (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is COc1ccc(F)cc1COC(=O)c1ccc2c(c1Cl)C(=O)c1ccccc1C2=O.
What is the InChIKey of (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
The InChIKey is BHBODYOIFPOPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClFO5/c1-29-18-9-6-13(25)10-12(18)11-30-23(28)17-8-7-16-19(20(17)24)22(27)15-5-3-2-4-14(15)21(16)26/h2-10H,11H2,1H3.
What are the key properties of (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate?
(5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate has a molecular weight of 424.81 g/mol, XLogP of 4.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-fluoro-2-methoxyphenyl)methyl 1-chloro-9,10-dioxoanthracene-2-carboxylate is sourced from PubChem (CID 55313632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).