(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H24N2O5 — CID 40841786

IUPAC(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H24N2O5/c1-3-14-34-22-12-11-19(15-23(22)33-4-2)25-24-26(31)20-9-5-6-10-21(20)35-27(24)28(32)30(25)17-18-8-7-13-29-16-18/h3,5-13,15-16,25H,1,4,14,17H2,2H3/t25-/m0/s1
InChIKeyYEEBHWQFHUFLBR-VWLOTQADSA-N
MW468.51 g/mol
LogP4.90
Rot. Bonds8

About (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40841786) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40841786
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C28H24N2O5/c1-3-14-34-22-12-11-19(15-23(22)33-4-2)25-24-26(31)20-9-5-6-10-21(20)35-27(24)28(32)30(25)17-18-8-7-13-29-16-18/h3,5-13,15-16,25H,1,4,14,17H2,2H3/t25-/m0/s1
InChIKeyYEEBHWQFHUFLBR-VWLOTQADSA-N
XLogP4.90
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.51
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841926
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871975
2-(1,3-benzodioxol-5-ylmethyl)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 5144807
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113871
2-benzyl-1-(3-ethoxy-4-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809675
1-(3-methoxy-4-prop-2-enoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881262
1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810402
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(1,3-thiazol-2-yl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4503119
(1S)-1-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841742
1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113894
1-(4-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113890
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810665

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40841786) is (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc([C@H]2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is YEEBHWQFHUFLBR-VWLOTQADSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-3-14-34-22-12-11-19(15-23(22)33-4-2)25-24-26(31)20-9-5-6-10-21(20)35-27(24)28(32)30(25)17-18-8-7-13-29-16-18/h3,5-13,15-16,25H,1,4,14,17H2,2H3/t25-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 468.51 g/mol, XLogP of 4.90, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40841786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).