1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C22H20ClNO4 — CID 19130688

IUPAC1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-4-9-27-14-7-5-13(6-8-14)19-18-20(25)15-11-16(23)12(2)10-17(15)28-21(18)22(26)24-19/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyKNOFKLVRHYYSGA-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.77
Rot. Bonds5

About 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130688) has the molecular formula C22H20ClNO4 and a molecular weight of 397.86 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130688
Molecular FormulaC22H20ClNO4
Molecular Weight397.86 g/mol
Exact Mass397.11
IUPAC Name1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1
InChIInChI=1S/C22H20ClNO4/c1-3-4-9-27-14-7-5-13(6-8-14)19-18-20(25)15-11-16(23)12(2)10-17(15)28-21(18)22(26)24-19/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyKNOFKLVRHYYSGA-UHFFFAOYSA-N
XLogP4.77
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.77
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

7-chloro-6-methyl-1-(4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130694
7-chloro-6-methyl-1-(4-phenylmethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130690
1-(4-bromophenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130677
1-(4-butoxyphenyl)-7-fluoro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130534
1-(4-butoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130385
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130706
7-fluoro-1-(4-propoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130533
7-chloro-1-(4-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130475
2-[4-(6,7-dimethyl-3,9-dioxo-1,2-dihydrochromeno[2,3-c]pyrrol-1-yl)phenoxy]acetamide
CID 19130767
1-(4-butoxyphenyl)-7-chloro-2-(3-hydroxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882126
7-chloro-6-methyl-1-(4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882265
1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130488

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130688) is 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2NC(=O)c3oc4cc(C)c(Cl)cc4c(=O)c32)cc1.
What is the InChIKey of 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is KNOFKLVRHYYSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO4/c1-3-4-9-27-14-7-5-13(6-8-14)19-18-20(25)15-11-16(23)12(2)10-17(15)28-21(18)22(26)24-19/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,26).
What are the key properties of 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 397.86 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxyphenyl)-7-chloro-6-methyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).