6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid

C25H25NO7 — CID 40849910

IUPAC6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
SMILESCCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)ccc1O
InChIInChI=1S/C25H25NO7/c1-2-32-19-14-15(11-12-17(19)27)22-21-23(30)16-8-5-6-9-18(16)33-24(21)25(31)26(22)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,27H,2-4,7,10,13H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyPQNBTQDKSSRFGL-QFIPXVFZSA-N
MW451.48 g/mol
LogP4.09
Rot. Bonds9

About 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid

6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid (PubChem CID 40849910) has the molecular formula C25H25NO7 and a molecular weight of 451.48 g/mol. Its IUPAC name is 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid.

Molecular Properties

Compound Name6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
PubChem CID40849910
Molecular FormulaC25H25NO7
Molecular Weight451.48 g/mol
Exact Mass451.16
IUPAC Name6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
SMILESCCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)ccc1O
InChIInChI=1S/C25H25NO7/c1-2-32-19-14-15(11-12-17(19)27)22-21-23(30)16-8-5-6-9-18(16)33-24(21)25(31)26(22)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,27H,2-4,7,10,13H2,1H3,(H,28,29)/t22-/m0/s1
InChIKeyPQNBTQDKSSRFGL-QFIPXVFZSA-N
XLogP4.09
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.48
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-ethoxy-4-hydroxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706025
1-(3-ethoxy-4-hydroxyphenyl)-2-(3-propan-2-yloxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18819968
6-[(1S)-1-(4-methylphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid
CID 40849918
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
2-[2-(diethylamino)ethyl]-1-(4-hydroxy-3-methoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702713
1-(3,4-diethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706042
(1R)-7-chloro-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-hydroxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 39866958
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
(1R)-1-(3-ethoxy-4-propoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849870
(1R)-1-(3,4-diethoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 31615002
(1S)-1-(4-hydroxy-3-methoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27309153

Frequently Asked Questions

What is the IUPAC name of 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The IUPAC name of 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid (CID 40849910) is 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid.
What is the SMILES notation for 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The canonical SMILES for 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid is CCOc1cc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2CCCCCC(=O)O)ccc1O.
What is the InChIKey of 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
The InChIKey is PQNBTQDKSSRFGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H25NO7/c1-2-32-19-14-15(11-12-17(19)27)22-21-23(30)16-8-5-6-9-18(16)33-24(21)25(31)26(22)13-7-3-4-10-20(28)29/h5-6,8-9,11-12,14,22,27H,2-4,7,10,13H2,1H3,(H,28,29)/t22-/m0/s1.
What are the key properties of 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid?
6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid has a molecular weight of 451.48 g/mol, XLogP of 4.09, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S)-1-(3-ethoxy-4-hydroxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]hexanoic acid is sourced from PubChem (CID 40849910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).