(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C26H29NO6 — CID 27316894

IUPAC(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OC
InChIInChI=1S/C26H29NO6/c1-3-4-5-8-15-32-20-12-11-17(16-21(20)31-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-14-28/h6-7,9-12,16,23,28H,3-5,8,13-15H2,1-2H3/t23-/m0/s1
InChIKeyBQZFYFZPQXBDII-QHCPKHFHSA-N
MW451.52 g/mol
LogP4.30
Rot. Bonds10

About (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 27316894) has the molecular formula C26H29NO6 and a molecular weight of 451.52 g/mol. Its IUPAC name is (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID27316894
Molecular FormulaC26H29NO6
Molecular Weight451.52 g/mol
Exact Mass451.20
IUPAC Name(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OC
InChIInChI=1S/C26H29NO6/c1-3-4-5-8-15-32-20-12-11-17(16-21(20)31-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-14-28/h6-7,9-12,16,23,28H,3-5,8,13-15H2,1-2H3/t23-/m0/s1
InChIKeyBQZFYFZPQXBDII-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'}

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Related Compounds

1-(4-hexoxy-3-methoxyphenyl)-2-(3-methoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706346
1-(4-hexoxy-3-methoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879643
1-(3-methoxy-4-pentoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879625
1-(4-butoxy-3-methoxyphenyl)-2-[3-(dimethylamino)propyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702864
1-(3-methoxy-4-pentoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4705096
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
1-(3-ethoxy-4-pentoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706047
2-[(2-chlorophenyl)methyl]-1-(4-hexoxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809720
(1S)-2-(3-hydroxypropyl)-1-[3-methoxy-4-(2-methylpropoxy)phenyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40850914
(1R)-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350301
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702880
1-(4-butoxy-3-methoxyphenyl)-2-[(4-chlorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113956

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 27316894) is (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCO)cc1OC.
What is the InChIKey of (1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is BQZFYFZPQXBDII-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H29NO6/c1-3-4-5-8-15-32-20-12-11-17(16-21(20)31-2)23-22-24(29)18-9-6-7-10-19(18)33-25(22)26(30)27(23)13-14-28/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-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-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-hexoxy-3-methoxyphenyl)-2-(2-hydroxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 27316894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).