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

C26H29NO6 — CID 27350269

IUPAC(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OCC
InChIInChI=1S/C26H29NO6/c1-3-5-15-32-20-12-11-17(16-21(20)31-4-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-8-14-28/h6-7,9-12,16,23,28H,3-5,8,13-15H2,1-2H3/t23-/m0/s1
InChIKeySRUOYLPFGXVLAI-QHCPKHFHSA-N
MW451.52 g/mol
LogP4.30
Rot. Bonds10

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

(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27350269) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27350269
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OCC
InChIInChI=1S/C26H29NO6/c1-3-5-15-32-20-12-11-17(16-21(20)31-4-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-8-14-28/h6-7,9-12,16,23,28H,3-5,8,13-15H2,1-2H3/t23-/m0/s1
InChIKeySRUOYLPFGXVLAI-QHCPKHFHSA-N
XLogP4.30
TPSA89.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871978
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
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-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706047
(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
(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350301
1-(3,4-diethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706042
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871
(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316894
1-(3-ethoxy-4-pentoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879638
1-(4-butoxy-3-ethoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809683

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27350269) is (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCO)cc1OCC.
What is the InChIKey of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is SRUOYLPFGXVLAI-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29NO6/c1-3-5-15-32-20-12-11-17(16-21(20)31-4-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-8-14-28/h6-7,9-12,16,23,28H,3-5,8,13-15H2,1-2H3/t23-/m0/s1.
What are the key properties of (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 451.52 g/mol, XLogP of 4.30, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27350269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).