methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C28H22FNO5 — CID 18810906

IUPACmethyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H22FNO5/c1-15-12-21-22(13-16(15)2)35-26-23(25(21)31)24(18-6-8-19(9-7-18)28(33)34-3)30(27(26)32)14-17-4-10-20(29)11-5-17/h4-13,24H,14H2,1-3H3
InChIKeyDCTHIGAIXPIGFK-UHFFFAOYSA-N
MW471.48 g/mol
LogP5.08
Rot. Bonds4

About methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18810906) has the molecular formula C28H22FNO5 and a molecular weight of 471.48 g/mol. Its IUPAC name is methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID18810906
Molecular FormulaC28H22FNO5
Molecular Weight471.48 g/mol
Exact Mass471.15
IUPAC Namemethyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1
InChIInChI=1S/C28H22FNO5/c1-15-12-21-22(13-16(15)2)35-26-23(25(21)31)24(18-6-8-19(9-7-18)28(33)34-3)30(27(26)32)14-17-4-10-20(29)11-5-17/h4-13,24H,14H2,1-3H3
InChIKeyDCTHIGAIXPIGFK-UHFFFAOYSA-N
XLogP5.08
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.48
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810764
(1S)-1-(4-chlorophenyl)-2-[(4-fluorophenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2214700
methyl 4-(7-chloro-2-ethyl-6-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134572
methyl 4-[(1S)-6,7-dimethyl-3,9-dioxo-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2036405
methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
(1R)-1-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2212775
(1R)-2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1-(4-methylsulfanylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2215522
1-(4-fluorophenyl)-2-[(4-methoxyphenyl)methyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809758
1-(4-fluorophenyl)-2-(furan-2-ylmethyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3723305
methyl 4-[(1S)-2-(1,3-benzodioxol-5-ylmethyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2213763
2-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810846
methyl 4-[(1R)-7-chloro-2,6-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 41417732

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18810906) is methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is COC(=O)c1ccc(C2c3c(oc4cc(C)c(C)cc4c3=O)C(=O)N2Cc2ccc(F)cc2)cc1.
What is the InChIKey of methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is DCTHIGAIXPIGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22FNO5/c1-15-12-21-22(13-16(15)2)35-26-23(25(21)31)24(18-6-8-19(9-7-18)28(33)34-3)30(27(26)32)14-17-4-10-20(29)11-5-17/h4-13,24H,14H2,1-3H3.
What are the key properties of methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 471.48 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-fluorophenyl)methyl]-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18810906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).