7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C31H30ClNO4 — CID 4706716

IUPAC7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C31H30ClNO4/c1-2-3-4-8-19-36-24-14-11-22(12-15-24)28-27-29(34)25-20-23(32)13-16-26(25)37-30(27)31(35)33(28)18-17-21-9-6-5-7-10-21/h5-7,9-16,20,28H,2-4,8,17-19H2,1H3
InChIKeyZSXVRMSXXJFXME-UHFFFAOYSA-N
MW516.04 g/mol
LogP7.19
Rot. Bonds10

About 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4706716) has the molecular formula C31H30ClNO4 and a molecular weight of 516.04 g/mol. Its IUPAC name is 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4706716
Molecular FormulaC31H30ClNO4
Molecular Weight516.04 g/mol
Exact Mass515.19
IUPAC Name7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1
InChIInChI=1S/C31H30ClNO4/c1-2-3-4-8-19-36-24-14-11-22(12-15-24)28-27-29(34)25-20-23(32)13-16-26(25)37-30(27)31(35)33(28)18-17-21-9-6-5-7-10-21/h5-7,9-16,20,28H,2-4,8,17-19H2,1H3
InChIKeyZSXVRMSXXJFXME-UHFFFAOYSA-N
XLogP7.19
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.04
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810091
7-chloro-1-(4-hexoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879709
7-chloro-1-(4-methylphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4309891
7-chloro-2-methyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879694
7-chloro-1-(4-hydroxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706688
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
7-chloro-1-(4-chlorophenyl)-2-[2-(4-methoxyphenyl)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3501356
2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809810
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2242570
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
7-bromo-1-(4-ethoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3767517
7-chloro-1-(4-hexoxyphenyl)-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820196

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4706716) is 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2CCc2ccccc2)cc1.
What is the InChIKey of 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZSXVRMSXXJFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClNO4/c1-2-3-4-8-19-36-24-14-11-22(12-15-24)28-27-29(34)25-20-23(32)13-16-26(25)37-30(27)31(35)33(28)18-17-21-9-6-5-7-10-21/h5-7,9-16,20,28H,2-4,8,17-19H2,1H3.
What are the key properties of 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 516.04 g/mol, XLogP of 7.19, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4706716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).