(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H32N2O5 — CID 39865713

IUPAC(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-2-3-17-34-21-11-9-20(10-12-21)25-24-26(31)22-7-4-5-8-23(22)35-27(24)28(32)30(25)14-6-13-29-15-18-33-19-16-29/h4-5,7-12,25H,2-3,6,13-19H2,1H3/t25-/m0/s1
InChIKeyFVEZBEJEWLTTSJ-VWLOTQADSA-N
MW476.57 g/mol
LogP4.24
Rot. Bonds9

About (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 39865713) has the molecular formula C28H32N2O5 and a molecular weight of 476.57 g/mol. Its IUPAC name is (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID39865713
Molecular FormulaC28H32N2O5
Molecular Weight476.57 g/mol
Exact Mass476.23
IUPAC Name(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1
InChIInChI=1S/C28H32N2O5/c1-2-3-17-34-21-11-9-20(10-12-21)25-24-26(31)22-7-4-5-8-23(22)35-27(24)28(32)30(25)14-6-13-29-15-18-33-19-16-29/h4-5,7-12,25H,2-3,6,13-19H2,1H3/t25-/m0/s1
InChIKeyFVEZBEJEWLTTSJ-VWLOTQADSA-N
XLogP4.24
TPSA72.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.57
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-butoxyphenyl)-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709206
(1R)-1-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2008057
1-(4-pentoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113855
2-[4-[(1S)-2-(3-morpholin-4-ylpropyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-1-yl]phenoxy]acetamide
CID 39865672
1-(3-methoxy-4-pentoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705096
1-(4-fluorophenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4546653
1-(4-butoxyphenyl)-2-[3-(dibutylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702821
(1R)-1-(3,4-diethoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 31615002
1-(4-butoxyphenyl)-7-fluoro-2-(2-morpholin-4-ylethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709468
2-(2-morpholin-4-ylethyl)-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4709207
13-(4-ethoxyphenyl)-14-(3-morpholin-4-ylpropyl)-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 19134194
(1S)-6-methoxy-1-(4-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 28835595

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 39865713) is (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCN2CCOCC2)cc1.
What is the InChIKey of (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is FVEZBEJEWLTTSJ-VWLOTQADSA-N. The full InChI is InChI=1S/C28H32N2O5/c1-2-3-17-34-21-11-9-20(10-12-21)25-24-26(31)22-7-4-5-8-23(22)35-27(24)28(32)30(25)14-6-13-29-15-18-33-19-16-29/h4-5,7-12,25H,2-3,6,13-19H2,1H3/t25-/m0/s1.
What are the key properties of (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 476.57 g/mol, XLogP of 4.24, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-butoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 39865713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).