(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H32N2O3 — CID 2023721

IUPAC(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(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/t23-/m0/s1
InChIKeyNCRRXQBPNUCONM-QHCPKHFHSA-N
MW432.56 g/mol
LogP4.98
Rot. Bonds6

About (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 2023721) has the molecular formula C27H32N2O3 and a molecular weight of 432.56 g/mol. Its IUPAC name is (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID2023721
Molecular FormulaC27H32N2O3
Molecular Weight432.56 g/mol
Exact Mass432.24
IUPAC Name(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCN(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/t23-/m0/s1
InChIKeyNCRRXQBPNUCONM-QHCPKHFHSA-N
XLogP4.98
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.56
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008929
13-(4-tert-butylphenyl)-14-[2-(diethylamino)ethyl]-17-oxa-14-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8,12(16)-hexaene-11,15-dione
CID 19134100
(1R)-1-(3,4-dichlorophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008426
2-[(1S)-1-(4-tert-butylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-diethylazanium
CID 2023720
1-(4-chlorophenyl)-2-[3-(diethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3992814
(1S)-2-[2-(diethylamino)ethyl]-1-pyridin-3-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2022424
(1S)-2-[2-(diethylamino)ethyl]-1-(3,4,5-trimethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2011447
2-[2-(diethylamino)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702713
2-[2-(diethylamino)ethyl]-7-methyl-1-(4-methylphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705311
(1R)-1-(3,4-dichlorophenyl)-2-[3-(diethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2014324
7-bromo-1-(4-bromophenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705371
(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)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 2023721) is (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCN(CC)CCN1C(=O)c2oc3ccccc3c(=O)c2[C@@H]1c1ccc(C(C)(C)C)cc1.
What is the InChIKey of (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is NCRRXQBPNUCONM-QHCPKHFHSA-N. 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/t23-/m0/s1.
What are the key properties of (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 432.56 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-tert-butylphenyl)-2-[2-(diethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 2023721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).