2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26ClNO4 — CID 18852676

IUPAC2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C29H26ClNO4/c1-3-4-7-15-34-21-10-8-9-19(16-21)26-25-27(32)22-11-5-6-12-24(22)35-28(25)29(33)31(26)20-14-13-18(2)23(30)17-20/h5-6,8-14,16-17,26H,3-4,7,15H2,1-2H3
InChIKeyGKEMAEPVNWPUEC-UHFFFAOYSA-N
MW487.98 g/mol
LogP7.07
Rot. Bonds7

About 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18852676) has the molecular formula C29H26ClNO4 and a molecular weight of 487.98 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18852676
Molecular FormulaC29H26ClNO4
Molecular Weight487.98 g/mol
Exact Mass487.16
IUPAC Name2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)c1
InChIInChI=1S/C29H26ClNO4/c1-3-4-7-15-34-21-10-8-9-19(16-21)26-25-27(32)22-11-5-6-12-24(22)35-28(25)29(33)31(26)20-14-13-18(2)23(30)17-20/h5-6,8-14,16-17,26H,3-4,7,15H2,1-2H3
InChIKeyGKEMAEPVNWPUEC-UHFFFAOYSA-N
XLogP7.07
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.98
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852669
2-(3-chlorophenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852582
2-(3-chlorophenyl)-6,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857028
2-(3-methylphenyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852591
6,7-dimethyl-1-(3-pentoxyphenyl)-2-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857022
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038
7-chloro-2-(4-ethylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853674
7-bromo-2-(3-chlorophenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855024
1-(3-butoxyphenyl)-2-(3-chlorophenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18857974
2-(3,4-dimethylphenyl)-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852598
7-chloro-2-(3-chloro-4-methylphenyl)-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853600
2-(4-methylphenyl)-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852453

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18852676) is 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2c2ccc(C)c(Cl)c2)c1.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is GKEMAEPVNWPUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClNO4/c1-3-4-7-15-34-21-10-8-9-19(16-21)26-25-27(32)22-11-5-6-12-24(22)35-28(25)29(33)31(26)20-14-13-18(2)23(30)17-20/h5-6,8-14,16-17,26H,3-4,7,15H2,1-2H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 487.98 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18852676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).