1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31FN2O4 — CID 4705507

IUPAC1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C27H31FN2O4/c1-4-7-15-33-20-10-8-9-18(16-20)24-23-25(31)21-17-19(28)11-12-22(21)34-26(23)27(32)30(24)14-13-29(5-2)6-3/h8-12,16-17,24H,4-7,13-15H2,1-3H3
InChIKeyYTTAFQZVWDOCAO-UHFFFAOYSA-N
MW466.55 g/mol
LogP5.00
Rot. Bonds10

About 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 4705507) has the molecular formula C27H31FN2O4 and a molecular weight of 466.55 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID4705507
Molecular FormulaC27H31FN2O4
Molecular Weight466.55 g/mol
Exact Mass466.23
IUPAC Name1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(CC)CC)c1
InChIInChI=1S/C27H31FN2O4/c1-4-7-15-33-20-10-8-9-18(16-20)24-23-25(31)21-17-19(28)11-12-22(21)34-26(23)27(32)30(24)14-13-29(5-2)6-3/h8-12,16-17,24H,4-7,13-15H2,1-3H3
InChIKeyYTTAFQZVWDOCAO-UHFFFAOYSA-N
XLogP5.00
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(diethylamino)ethyl]-7-fluoro-1-(4-hexoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705518
7-fluoro-2-(3-methoxypropyl)-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706605
(1S)-2-[2-(diethylamino)ethyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030176
7-fluoro-2-(2-methoxyethyl)-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3710556
2-[2-(diethylamino)ethyl]-7-fluoro-1-(3-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705504
2-[2-(diethylamino)ethyl]-6,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705451
2-[2-(dimethylamino)ethyl]-7-fluoro-1-[3-(3-methylbutoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705784
1-(3-butoxyphenyl)-2-[2-(3,4-dimethoxyphenyl)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18820709
2-[2-(diethylamino)ethyl]-6-ethoxy-1-(3-fluorophenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 23472474
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755
2-[(1R)-1-(3-ethoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]ethyl-dimethylazanium
CID 7196611
7-fluoro-2-[(4-methoxyphenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2960037

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 4705507) is 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2CCN(CC)CC)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YTTAFQZVWDOCAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN2O4/c1-4-7-15-33-20-10-8-9-18(16-20)24-23-25(31)21-17-19(28)11-12-22(21)34-26(23)27(32)30(24)14-13-29(5-2)6-3/h8-12,16-17,24H,4-7,13-15H2,1-3H3.
What are the key properties of 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 466.55 g/mol, XLogP of 5.00, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-2-[2-(diethylamino)ethyl]-7-fluoro-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 4705507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).