6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid

C24H23NO5 — CID 40849918

IUPAC6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
SMILESCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-15-10-12-16(13-11-15)21-20-22(28)17-7-4-5-8-18(17)30-23(20)24(29)25(21)14-6-2-3-9-19(26)27/h4-5,7-8,10-13,21H,2-3,6,9,14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyZZLDIDDFURJXAX-NRFANRHFSA-N
MW405.45 g/mol
LogP4.29
Rot. Bonds7

About 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid

6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid (PubChem CID 40849918) has the molecular formula C24H23NO5 and a molecular weight of 405.45 g/mol. Its IUPAC name is 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
PubChem CID40849918
Molecular FormulaC24H23NO5
Molecular Weight405.45 g/mol
Exact Mass405.16
IUPAC Name6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
SMILESCc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)cc1
InChIInChI=1S/C24H23NO5/c1-15-10-12-16(13-11-15)21-20-22(28)17-7-4-5-8-18(17)30-23(20)24(29)25(21)14-6-2-3-9-19(26)27/h4-5,7-8,10-13,21H,2-3,6,9,14H2,1H3,(H,26,27)/t21-/m0/s1
InChIKeyZZLDIDDFURJXAX-NRFANRHFSA-N
XLogP4.29
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
CID 40849910
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827
2-[3-(dibutylamino)propyl]-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702797
2-[(4-methylphenyl)methyl]-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3347808
(1S)-1-(4-fluorophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7740800
(1R)-1-(4-methylphenyl)-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 7735686
(1R)-1-(4-bromophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316263
methyl 4-(3,9-dioxo-2-pentyl-1H-chromeno[2,3-c]pyrrol-1-yl)benzoate
CID 19113859
1-(4-chlorophenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4678491
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
(1R)-2-butyl-6-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871664
(1S)-6-methyl-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871849

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid (CID 40849918) is 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid is Cc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)cc1.
What is the InChIKey of 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The InChIKey is ZZLDIDDFURJXAX-NRFANRHFSA-N. The full InChI is InChI=1S/C24H23NO5/c1-15-10-12-16(13-11-15)21-20-22(28)17-7-4-5-8-18(17)30-23(20)24(29)25(21)14-6-2-3-9-19(26)27/h4-5,7-8,10-13,21H,2-3,6,9,14H2,1H3,(H,26,27)/t21-/m0/s1.
What are the key properties of 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid has a molecular weight of 405.45 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 40849918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).