2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C35H40N2O4 — CID 4702842

IUPAC2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN(CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H40N2O4/c1-3-5-20-36(21-6-4-2)22-13-23-37-32(27-16-12-17-28(24-27)40-25-26-14-8-7-9-15-26)31-33(38)29-18-10-11-19-30(29)41-34(31)35(37)39/h7-12,14-19,24,32H,3-6,13,20-23,25H2,1-2H3
InChIKeyWFOWMVZEFHZTDY-UHFFFAOYSA-N
MW552.72 g/mol
LogP7.21
Rot. Bonds14

About 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4702842) has the molecular formula C35H40N2O4 and a molecular weight of 552.72 g/mol. Its IUPAC name is 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4702842
Molecular FormulaC35H40N2O4
Molecular Weight552.72 g/mol
Exact Mass552.30
IUPAC Name2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCN(CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C35H40N2O4/c1-3-5-20-36(21-6-4-2)22-13-23-37-32(27-16-12-17-28(24-27)40-25-26-14-8-7-9-15-26)31-33(38)29-18-10-11-19-30(29)41-34(31)35(37)39/h7-12,14-19,24,32H,3-6,13,20-23,25H2,1-2H3
InChIKeyWFOWMVZEFHZTDY-UHFFFAOYSA-N
XLogP7.21
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702821
(1R)-2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2027301
2-[3-(diethylamino)propyl]-1-(3-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3397842
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
2-pentyl-1-(3-phenoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113842
2-[3-(dibutylamino)propyl]-1-(3-nitrophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702798
2-[3-(dibutylamino)propyl]-1-(3,4-dimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702810
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176
2-[2-(dimethylamino)ethyl]-6-ethoxy-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472450
2-[3-(dibutylamino)propyl]-1-(3,4-dichlorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702802

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4702842) is 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCN(CCCC)CCCN1C(=O)c2oc3ccccc3c(=O)c2C1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is WFOWMVZEFHZTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N2O4/c1-3-5-20-36(21-6-4-2)22-13-23-37-32(27-16-12-17-28(24-27)40-25-26-14-8-7-9-15-26)31-33(38)29-18-10-11-19-30(29)41-34(31)35(37)39/h7-12,14-19,24,32H,3-6,13,20-23,25H2,1-2H3.
What are the key properties of 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 552.72 g/mol, XLogP of 7.21, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dibutylamino)propyl]-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4702842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).