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

C24H23NO5 — CID 19113859

IUPACmethyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCCCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23NO5/c1-3-4-7-14-25-20(15-10-12-16(13-11-15)24(28)29-2)19-21(26)17-8-5-6-9-18(17)30-22(19)23(25)27/h5-6,8-13,20H,3-4,7,14H2,1-2H3
InChIKeyRWEOYPFCZLHVND-UHFFFAOYSA-N
MW405.45 g/mol
LogP4.32
Rot. Bonds6

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

methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (PubChem CID 19113859) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
PubChem CID19113859
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Namemethyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
SMILESCCCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C24H23NO5/c1-3-4-7-14-25-20(15-10-12-16(13-11-15)24(28)29-2)19-21(26)17-8-5-6-9-18(17)30-22(19)23(25)27/h5-6,8-13,20H,3-4,7,14H2,1-2H3
InChIKeyRWEOYPFCZLHVND-UHFFFAOYSA-N
XLogP4.32
TPSA76.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(1R)-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 7560102
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827
methyl 4-[(1S)-2-(2-morpholin-4-ylethyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2036219
methyl 4-(2-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 5116718
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
methyl 4-[2-(4-ethylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852535
(1S)-1-(4-ethylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315501
2-pentyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113842
methyl 4-[2-(4-ethoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 18852531
methyl 4-(7-chloro-6-methyl-3,9-dioxo-2-propyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19134584
2-[3-(dibutylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702797
methyl 4-[7-chloro-2-[3-(dimethylamino)propyl]-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]benzoate
CID 2954744

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The IUPAC name of methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate (CID 19113859) is methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate.
What is the SMILES notation for methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The canonical SMILES for methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is CCCCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
The InChIKey is RWEOYPFCZLHVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO5/c1-3-4-7-14-25-20(15-10-12-16(13-11-15)24(28)29-2)19-21(26)17-8-5-6-9-18(17)30-22(19)23(25)27/h5-6,8-13,20H,3-4,7,14H2,1-2H3.
What are the key properties of methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate?
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate has a molecular weight of 405.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate is sourced from PubChem (CID 19113859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).