2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium

C27H33N2O3+ — CID 2023720

IUPAC2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-6-28(7-2)16-17-29-23(18-12-14-19(15-13-18)27(3,4)5)22-24(30)20-10-8-9-11-21(20)32-25(22)26(29)31/h8-15,23H,6-7,16-17H2,1-5H3/p+1/t23-/m0/s1
InChIKeyNCRRXQBPNUCONM-QHCPKHFHSA-O
MW433.57 g/mol
LogP3.56
Rot. Bonds6

About 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium

2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium (PubChem CID 2023720) has the molecular formula C27H33N2O3+ and a molecular weight of 433.57 g/mol. Its IUPAC name is 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium.

Molecular Properties

Compound Name2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
PubChem CID2023720
Molecular FormulaC27H33N2O3+
Molecular Weight433.57 g/mol
Exact Mass433.25
IUPAC Name2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
SMILESCC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C27H32N2O3/c1-6-28(7-2)16-17-29-23(18-12-14-19(15-13-18)27(3,4)5)22-24(30)20-10-8-9-11-21(20)32-25(22)26(29)31/h8-15,23H,6-7,16-17H2,1-5H3/p+1/t23-/m0/s1
InChIKeyNCRRXQBPNUCONM-QHCPKHFHSA-O
XLogP3.56
TPSA54.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(1S)-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
CID 2014152
(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2023721
diethyl-[3-[(1R)-1-(4-fluorophenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]propyl]azanium
CID 2018019
(1S)-1-(4-bromophenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315461
1-(4-tert-butylphenyl)-2-(2-hydroxy-2-phenylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5168162
(1S)-1-(4-ethylphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315501
(1R)-1-(4-bromophenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871956
2-pentyl-1-phenyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113827
(1R)-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008929
3-[(1R)-7-bromo-3,9-dioxo-1-phenyl-1H-chromeno[2,3-c]pyrrol-2-yl]propyl-diethylazanium
CID 2242759
2-(4-bromophenyl)-1-(4-tert-butylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18852186
(1R)-1-(4-bromophenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316263

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The IUPAC name of 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium (CID 2023720) is 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium.
What is the SMILES notation for 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The canonical SMILES for 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium is CC[NH+](CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
The InChIKey is NCRRXQBPNUCONM-QHCPKHFHSA-O. The full InChI is InChI=1S/C27H32N2O3/c1-6-28(7-2)16-17-29-23(18-12-14-19(15-13-18)27(3,4)5)22-24(30)20-10-8-9-11-21(20)32-25(22)26(29)31/h8-15,23H,6-7,16-17H2,1-5H3/p+1/t23-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium?
2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium has a molecular weight of 433.57 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium is sourced from PubChem (CID 2023720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).