2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H34ClNO5 — CID 18882340

IUPAC2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OCC)c1
InChIInChI=1S/C29H34ClNO5/c1-6-8-12-31-26(19-9-10-22(24(15-19)34-7-2)35-13-11-17(3)4)25-27(32)20-16-21(30)18(5)14-23(20)36-28(25)29(31)33/h9-10,14-17,26H,6-8,11-13H2,1-5H3
InChIKeyIWMDZAOISARJQF-UHFFFAOYSA-N
MW512.05 g/mol
LogP6.92
Rot. Bonds10

About 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18882340) has the molecular formula C29H34ClNO5 and a molecular weight of 512.05 g/mol. Its IUPAC name is 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18882340
Molecular FormulaC29H34ClNO5
Molecular Weight512.05 g/mol
Exact Mass511.21
IUPAC Name2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OCC)c1
InChIInChI=1S/C29H34ClNO5/c1-6-8-12-31-26(19-9-10-22(24(15-19)34-7-2)35-13-11-17(3)4)25-27(32)20-16-21(30)18(5)14-23(20)36-28(25)29(31)33/h9-10,14-17,26H,6-8,11-13H2,1-5H3
InChIKeyIWMDZAOISARJQF-UHFFFAOYSA-N
XLogP6.92
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.05
LogP ≤ 56.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882873
7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882107
1-(4-butoxy-3-ethoxyphenyl)-7-chloro-6-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882288
2-butyl-7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882306
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-(2-hydroxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882102
7-chloro-1-(4-ethoxy-3-methoxyphenyl)-6-methyl-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882841
7-chloro-1-(3-ethoxy-4-phenylmethoxyphenyl)-6-methyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882388
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882384
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(3-methoxypropyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882237
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(2-methoxyethyl)-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882190
7-chloro-1-(3-ethoxy-4-propoxyphenyl)-2-[(4-fluorophenyl)methyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882675
7-chloro-2-[(2-chlorophenyl)methyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882611

Frequently Asked Questions

What is the IUPAC name of 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18882340) is 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCN1C(=O)c2oc3cc(C)c(Cl)cc3c(=O)c2C1c1ccc(OCCC(C)C)c(OCC)c1.
What is the InChIKey of 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is IWMDZAOISARJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClNO5/c1-6-8-12-31-26(19-9-10-22(24(15-19)34-7-2)35-13-11-17(3)4)25-27(32)20-16-21(30)18(5)14-23(20)36-28(25)29(31)33/h9-10,14-17,26H,6-8,11-13H2,1-5H3.
What are the key properties of 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 512.05 g/mol, XLogP of 6.92, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-7-chloro-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-6-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18882340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).