(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H29NO4 — CID 27316043

IUPAC(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C26H29NO4/c1-4-5-14-27-23(18-9-8-10-19(16-18)30-15-13-17(2)3)22-24(28)20-11-6-7-12-21(20)31-25(22)26(27)29/h6-12,16-17,23H,4-5,13-15H2,1-3H3/t23-/m0/s1
InChIKeyBVMZFSYEUUXDEF-QHCPKHFHSA-N
MW419.52 g/mol
LogP5.56
Rot. Bonds8

About (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316043) has the molecular formula C26H29NO4 and a molecular weight of 419.52 g/mol. Its IUPAC name is (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316043
Molecular FormulaC26H29NO4
Molecular Weight419.52 g/mol
Exact Mass419.21
IUPAC Name(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1
InChIInChI=1S/C26H29NO4/c1-4-5-14-27-23(18-9-8-10-19(16-18)30-15-13-17(2)3)22-24(28)20-11-6-7-12-21(20)31-25(22)26(27)29/h6-12,16-17,23H,4-5,13-15H2,1-3H3/t23-/m0/s1
InChIKeyBVMZFSYEUUXDEF-QHCPKHFHSA-N
XLogP5.56
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.52
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
2-methyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879633
(1S)-1-(3-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315548
1-[3-(3-methylbutoxy)phenyl]-2-prop-2-enyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2964607
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
7-chloro-6-methyl-1-[3-(3-methylbutoxy)phenyl]-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18882384
3-[(1R)-3,9-dioxo-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-dimethylazanium
CID 2003313
1-(3-butoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879631
(1R)-1-(3-ethoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849884
2-pentyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113842
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176

Frequently Asked Questions

What is the IUPAC name of (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316043) is (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1cccc(OCCC(C)C)c1.
What is the InChIKey of (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BVMZFSYEUUXDEF-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29NO4/c1-4-5-14-27-23(18-9-8-10-19(16-18)30-15-13-17(2)3)22-24(28)20-11-6-7-12-21(20)31-25(22)26(27)29/h6-12,16-17,23H,4-5,13-15H2,1-3H3/t23-/m0/s1.
What are the key properties of (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 419.52 g/mol, XLogP of 5.56, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-butyl-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).