2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C33H35NO6 — CID 18853935

IUPAC2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C33H35NO6/c1-5-7-8-9-18-39-27-17-11-22(20-28(27)37-4)30-29-31(35)25-19-21(3)10-16-26(25)40-32(29)33(36)34(30)23-12-14-24(15-13-23)38-6-2/h10-17,19-20,30H,5-9,18H2,1-4H3
InChIKeyILCRDOFEPABYJX-UHFFFAOYSA-N
MW541.64 g/mol
LogP7.22
Rot. Bonds11

About 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18853935) has the molecular formula C33H35NO6 and a molecular weight of 541.64 g/mol. Its IUPAC name is 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18853935
Molecular FormulaC33H35NO6
Molecular Weight541.64 g/mol
Exact Mass541.25
IUPAC Name2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(OCC)cc2)cc1OC
InChIInChI=1S/C33H35NO6/c1-5-7-8-9-18-39-27-17-11-22(20-28(27)37-4)30-29-31(35)25-19-21(3)10-16-26(25)40-32(29)33(36)34(30)23-12-14-24(15-13-23)38-6-2/h10-17,19-20,30H,5-9,18H2,1-4H3
InChIKeyILCRDOFEPABYJX-UHFFFAOYSA-N
XLogP7.22
TPSA78.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.64
LogP ≤ 57.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxy-3-methoxyphenyl)-2-(4-ethoxyphenyl)-6,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856783
1-(3-ethoxy-4-pentoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858160
1-(4-butoxy-3-ethoxyphenyl)-2-(3,4-dimethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858134
1-(3-ethoxy-4-propoxyphenyl)-7-methyl-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858077
1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856153
2-(4-bromophenyl)-1-(4-hexoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858187
2-(4-ethylphenyl)-7-fluoro-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18856272
1-(4-butoxy-3-methoxyphenyl)-7-methyl-2-(6-methyl-2-pyridinyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819370
1-(3-methoxy-4-pentoxyphenyl)-7-methyl-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4707407
2-(4-methoxyphenyl)-1-(3-methoxy-4-prop-2-enoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858240
1-(3-ethoxy-4-propoxyphenyl)-2-(4-ethylphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18858088
1-(4-ethoxy-3-methoxyphenyl)-7-fluoro-2-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18855523

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18853935) is 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2ccc(OCC)cc2)cc1OC.
What is the InChIKey of 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ILCRDOFEPABYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO6/c1-5-7-8-9-18-39-27-17-11-22(20-28(27)37-4)30-29-31(35)25-19-21(3)10-16-26(25)40-32(29)33(36)34(30)23-12-14-24(15-13-23)38-6-2/h10-17,19-20,30H,5-9,18H2,1-4H3.
What are the key properties of 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 541.64 g/mol, XLogP of 7.22, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxyphenyl)-1-(4-hexoxy-3-methoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18853935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).