1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31NO5 — CID 18880555

IUPAC1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-7-14-32-20-10-8-19(9-11-20)23-22-24(30)21-16-17(2)15-18(3)25(21)33-26(22)27(31)28(23)12-13-29/h8-11,15-16,23,29H,4-7,12-14H2,1-3H3
InChIKeyHMOYNTDHRKQVPO-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.91
Rot. Bonds9

About 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18880555) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18880555
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCO)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-7-14-32-20-10-8-19(9-11-20)23-22-24(30)21-16-17(2)15-18(3)25(21)33-26(22)27(31)28(23)12-13-29/h8-11,15-16,23,29H,4-7,12-14H2,1-3H3
InChIKeyHMOYNTDHRKQVPO-UHFFFAOYSA-N
XLogP4.91
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880766
1-(4-butoxyphenyl)-2-(2-methoxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880614
2-(3-hydroxypropyl)-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880584
2-(2-hydroxyethyl)-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880544
2-(2-hydroxyethyl)-5,7-dimethyl-1-(4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880539
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108747
2-butyl-1-(4-chlorophenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880742
2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881194
2-(2-methoxyethyl)-1-(4-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880621
2-(2-hydroxyethyl)-1-(4-hydroxy-3-methoxyphenyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880534
1-(3,4-dichlorophenyl)-5,7-dimethyl-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880797
1-(3-ethoxy-4-pentoxyphenyl)-2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881201

Frequently Asked Questions

What is the IUPAC name of 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18880555) is 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCCOc1ccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2CCO)cc1.
What is the InChIKey of 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is HMOYNTDHRKQVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-5-6-7-14-32-20-10-8-19(9-11-20)23-22-24(30)21-16-17(2)15-18(3)25(21)33-26(22)27(31)28(23)12-13-29/h8-11,15-16,23,29H,4-7,12-14H2,1-3H3.
What are the key properties of 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 449.55 g/mol, XLogP of 4.91, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18880555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).