2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31FN2O5 — CID 4705768

IUPAC2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C
InChIInChI=1S/C27H31FN2O5/c1-16(2)10-13-34-21-8-6-17(14-22(21)33-5)24-23-25(31)19-15-18(28)7-9-20(19)35-26(23)27(32)30(24)12-11-29(3)4/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyYHJDCTPXJBOHFV-UHFFFAOYSA-N
MW482.55 g/mol
LogP4.47
Rot. Bonds9

About 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705768) has the molecular formula C27H31FN2O5 and a molecular weight of 482.55 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705768
Molecular FormulaC27H31FN2O5
Molecular Weight482.55 g/mol
Exact Mass482.22
IUPAC Name2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCOc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C
InChIInChI=1S/C27H31FN2O5/c1-16(2)10-13-34-21-8-6-17(14-22(21)33-5)24-23-25(31)19-15-18(28)7-9-20(19)35-26(23)27(32)30(24)12-11-29(3)4/h6-9,14-16,24H,10-13H2,1-5H3
InChIKeyYHJDCTPXJBOHFV-UHFFFAOYSA-N
XLogP4.47
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.55
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(dimethylamino)propyl]-7-fluoro-1-(3-methoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705960
2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705784
(1S)-2-[3-(dimethylamino)propyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866307
7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810323
2-[2-(dimethylamino)ethyl]-7-fluoro-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705759
7-bromo-2-[2-(diethylamino)ethyl]-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705387
(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42387528
7-fluoro-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709501
7-fluoro-2-[(4-fluorophenyl)methyl]-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810457
2-[2-(dimethylamino)ethyl]-7-fluoro-1-(2-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894342
(1S)-1-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 42066659
2-[2-(dimethylamino)ethyl]-7-fluoro-1-pyridin-4-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4894326

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705768) is 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is COc1cc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(C)C)ccc1OCCC(C)C.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YHJDCTPXJBOHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O5/c1-16(2)10-13-34-21-8-6-17(14-22(21)33-5)24-23-25(31)19-15-18(28)7-9-20(19)35-26(23)27(32)30(24)12-11-29(3)4/h6-9,14-16,24H,10-13H2,1-5H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.55 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).