2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24ClNO4 — CID 18810123

IUPAC2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C28H24ClNO4/c1-2-3-14-33-21-11-7-10-19(15-21)25-24-26(31)22-16-20(29)12-13-23(22)34-27(24)28(32)30(25)17-18-8-5-4-6-9-18/h4-13,15-16,25H,2-3,14,17H2,1H3
InChIKeyDDPMSNBNYZABTN-UHFFFAOYSA-N
MW473.96 g/mol
LogP6.37
Rot. Bonds7

About 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18810123) has the molecular formula C28H24ClNO4 and a molecular weight of 473.96 g/mol. Its IUPAC name is 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18810123
Molecular FormulaC28H24ClNO4
Molecular Weight473.96 g/mol
Exact Mass473.14
IUPAC Name2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)c1
InChIInChI=1S/C28H24ClNO4/c1-2-3-14-33-21-11-7-10-19(15-21)25-24-26(31)22-16-20(29)12-13-23(22)34-27(24)28(32)30(25)17-18-8-5-4-6-9-18/h4-13,15-16,25H,2-3,14,17H2,1H3
InChIKeyDDPMSNBNYZABTN-UHFFFAOYSA-N
XLogP6.37
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.96
LogP ≤ 56.37
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-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810091
7-chloro-2-[(4-methylphenyl)methyl]-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810032
2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809810
1-(3-butoxyphenyl)-7-chloro-2-(4-ethylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853620
1-(3-butoxyphenyl)-7-chloro-2-(oxolan-2-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820184
7-chloro-1-(4-hexoxyphenyl)-2-(2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706716
7-chloro-2-(3-morpholin-4-ylpropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705174
1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113894
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960037
7-chloro-2-(4-ethylphenyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18853674
7-chloro-6-methyl-2-[(4-methylphenyl)methyl]-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882576
2-benzyl-7-chloro-1-(3-ethoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882526

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18810123) is 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(Cl)cc4c3=O)C(=O)N2Cc2ccccc2)c1.
What is the InChIKey of 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is DDPMSNBNYZABTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClNO4/c1-2-3-14-33-21-11-7-10-19(15-21)25-24-26(31)22-16-20(29)12-13-23(22)34-27(24)28(32)30(25)17-18-8-5-4-6-9-18/h4-13,15-16,25H,2-3,14,17H2,1H3.
What are the key properties of 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 473.96 g/mol, XLogP of 6.37, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18810123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).