(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C25H27NO5 — CID 40871978

IUPAC(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OCC
InChIInChI=1S/C25H27NO5/c1-4-7-14-30-19-13-12-16(15-20(19)29-6-3)22-21-23(27)17-10-8-9-11-18(17)31-24(21)25(28)26(22)5-2/h8-13,15,22H,4-7,14H2,1-3H3/t22-/m1/s1
InChIKeyZCIULWKFYGGWPQ-JOCHJYFZSA-N
MW421.49 g/mol
LogP4.94
Rot. Bonds8

About (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40871978) has the molecular formula C25H27NO5 and a molecular weight of 421.49 g/mol. Its IUPAC name is (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40871978
Molecular FormulaC25H27NO5
Molecular Weight421.49 g/mol
Exact Mass421.19
IUPAC Name(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OCC
InChIInChI=1S/C25H27NO5/c1-4-7-14-30-19-13-12-16(15-20(19)29-6-3)22-21-23(27)17-10-8-9-11-18(17)31-24(21)25(28)26(22)5-2/h8-13,15,22H,4-7,14H2,1-3H3/t22-/m1/s1
InChIKeyZCIULWKFYGGWPQ-JOCHJYFZSA-N
XLogP4.94
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 54.94
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

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
1-(3-ethoxy-4-pentoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706047
1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809683
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871975
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702880
1-(3-ethoxy-4-pentoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879638
(1R)-1-(3-ethoxy-4-propoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849870
(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849990
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-[[(2S)-oxolan-2-yl]methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315360
1-(3,4-diethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706042
1-(4-butoxy-3-ethoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3642844

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40871978) is (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@@H]2c3c(oc4ccccc4c3=O)C(=O)N2CC)cc1OCC.
What is the InChIKey of (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is ZCIULWKFYGGWPQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H27NO5/c1-4-7-14-30-19-13-12-16(15-20(19)29-6-3)22-21-23(27)17-10-8-9-11-18(17)31-24(21)25(28)26(22)5-2/h8-13,15,22H,4-7,14H2,1-3H3/t22-/m1/s1.
What are the key properties of (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 421.49 g/mol, XLogP of 4.94, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40871978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).