1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

C22H20ClNO5 — CID 19130488

IUPAC1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4ccc(Cl)cc4c(=O)c32)cc1OC
InChIInChI=1S/C22H20ClNO5/c1-3-4-9-28-16-7-5-12(10-17(16)27-2)19-18-20(25)14-11-13(23)6-8-15(14)29-21(18)22(26)24-19/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyOMPUJVGESLFMFA-UHFFFAOYSA-N
MW413.86 g/mol
LogP4.47
Rot. Bonds6

About 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione

1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19130488) has the molecular formula C22H20ClNO5 and a molecular weight of 413.86 g/mol. Its IUPAC name is 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19130488
Molecular FormulaC22H20ClNO5
Molecular Weight413.86 g/mol
Exact Mass413.10
IUPAC Name1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc(C2NC(=O)c3oc4ccc(Cl)cc4c(=O)c32)cc1OC
InChIInChI=1S/C22H20ClNO5/c1-3-4-9-28-16-7-5-12(10-17(16)27-2)19-18-20(25)14-11-13(23)6-8-15(14)29-21(18)22(26)24-19/h5-8,10-11,19H,3-4,9H2,1-2H3,(H,24,26)
InChIKeyOMPUJVGESLFMFA-UHFFFAOYSA-N
XLogP4.47
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-1-(4-hexoxy-3-methoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130513
1-(3-methoxy-4-pentoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130376
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130508
7-bromo-1-(4-butoxy-3-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130607
7-chloro-1-(4-ethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130475
1-(4-butoxy-3-methoxyphenyl)-5,7-dimethyl-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130848
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130537
7-bromo-1-(3-methoxy-4-prop-2-enoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130613
(1R)-1-(3,4-dimethoxyphenyl)-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 2033311
7-chloro-1-(4-hexoxy-3-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810214
1-(4-butoxyphenyl)-7-fluoro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione
CID 19130534
2-(3-bromophenyl)-1-(4-butoxy-3-methoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853426

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione (CID 19130488) is 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc(C2NC(=O)c3oc4ccc(Cl)cc4c(=O)c32)cc1OC.
What is the InChIKey of 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OMPUJVGESLFMFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClNO5/c1-3-4-9-28-16-7-5-12(10-17(16)27-2)19-18-20(25)14-11-13(23)6-8-15(14)29-21(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-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione?
1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 413.86 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-butoxy-3-methoxyphenyl)-7-chloro-1,2-dihydrochromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19130488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).