2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C27H31NO5 — CID 19108747

IUPAC2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-14-32-20-10-8-19(9-11-20)24-23-25(30)22-18(3)15-17(2)16-21(22)33-26(23)27(31)28(24)12-7-13-29/h8-11,15-16,24,29H,4-7,12-14H2,1-3H3
InChIKeyOUUASIOIFTUJQC-UHFFFAOYSA-N
MW449.55 g/mol
LogP4.91
Rot. Bonds9

About 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19108747) has the molecular formula C27H31NO5 and a molecular weight of 449.55 g/mol. Its IUPAC name is 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19108747
Molecular FormulaC27H31NO5
Molecular Weight449.55 g/mol
Exact Mass449.22
IUPAC Name2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1
InChIInChI=1S/C27H31NO5/c1-4-5-6-14-32-20-10-8-19(9-11-20)24-23-25(30)22-18(3)15-17(2)16-21(22)33-26(23)27(31)28(24)12-7-13-29/h8-11,15-16,24,29H,4-7,12-14H2,1-3H3
InChIKeyOUUASIOIFTUJQC-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-(3-methoxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108749
1-(4-butoxyphenyl)-2-(2-methoxyethyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890875
2-(3-methoxypropyl)-6,8-dimethyl-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890858
2-butyl-6,8-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108932
2-[(4-fluorophenyl)methyl]-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108758
1-(3,4-diethoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108964
2-butyl-1-(3-ethoxy-4-pentoxyphenyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19109058
1-(4-hexoxyphenyl)-2-(2-hydroxyethyl)-5,7-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880555
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40638904
6,8-dimethyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890865
2-butyl-5,7-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880766
1-(4-ethoxy-3-methoxyphenyl)-2-(3-hydroxypropyl)-6,8-dimethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18890726

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19108747) is 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1ccc(C2c3c(oc4cc(C)cc(C)c4c3=O)C(=O)N2CCCO)cc1.
What is the InChIKey of 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is OUUASIOIFTUJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO5/c1-4-5-6-14-32-20-10-8-19(9-11-20)24-23-25(30)22-18(3)15-17(2)16-21(22)33-26(23)27(31)28(24)12-7-13-29/h8-11,15-16,24,29H,4-7,12-14H2,1-3H3.
What are the key properties of 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-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 2-(3-hydroxypropyl)-6,8-dimethyl-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19108747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).