methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate

C27H21NO5 — CID 18852535

IUPACmethyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H21NO5/c1-3-16-8-14-19(15-9-16)28-23(17-10-12-18(13-11-17)27(31)32-2)22-24(29)20-6-4-5-7-21(20)33-25(22)26(28)30/h4-15,23H,3H2,1-2H3
InChIKeyHXBYTPZIMCCPAB-UHFFFAOYSA-N
MW439.47 g/mol
LogP4.89
Rot. Bonds4

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

methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (PubChem CID 18852535) has the molecular formula C27H21NO5 and a molecular weight of 439.47 g/mol. Its IUPAC name is methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
PubChem CID18852535
Molecular FormulaC27H21NO5
Molecular Weight439.47 g/mol
Exact Mass439.14
IUPAC Namemethyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
SMILESCCc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1
InChIInChI=1S/C27H21NO5/c1-3-16-8-14-19(15-9-16)28-23(17-10-12-18(13-11-17)27(31)32-2)22-24(29)20-6-4-5-7-21(20)33-25(22)26(28)30/h4-15,23H,3H2,1-2H3
InChIKeyHXBYTPZIMCCPAB-UHFFFAOYSA-N
XLogP4.89
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852531
methyl 4-[7-bromo-2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18854886
2-(4-ethylphenyl)-1-(4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852125
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
methyl 4-[7-fluoro-2-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18855891
butyl 4-[1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18851997
ethyl 4-[1-(4-nitrophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852059
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
ethyl 4-[1-(4-ethylphenyl)-6,7-dimethyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18856647
methyl 4-[2-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18818334
ethyl 4-[1-(3-chlorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
CID 18852557
2-(4-acetylphenyl)-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852214

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate (CID 18852535) is methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is CCc1ccc(N2C(=O)c3oc4ccccc4c(=O)c3C2c2ccc(C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
The InChIKey is HXBYTPZIMCCPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21NO5/c1-3-16-8-14-19(15-9-16)28-23(17-10-12-18(13-11-17)27(31)32-2)22-24(29)20-6-4-5-7-21(20)33-25(22)26(28)30/h4-15,23H,3H2,1-2H3.
What are the key properties of methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate?
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate has a molecular weight of 439.47 g/mol, XLogP of 4.89, 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-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate is sourced from PubChem (CID 18852535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).