(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H26N2O5 — CID 40841926

IUPAC(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C29H26N2O5/c1-4-13-35-23-11-9-20(15-24(23)34-5-2)26-25-27(32)21-14-18(3)8-10-22(21)36-28(25)29(33)31(26)17-19-7-6-12-30-16-19/h4,6-12,14-16,26H,1,5,13,17H2,2-3H3/t26-/m0/s1
InChIKeyMHEWLGLCHUEGJI-SANMLTNESA-N
MW482.54 g/mol
LogP5.21
Rot. Bonds8

About (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40841926) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-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)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40841926
Molecular FormulaC29H26N2O5
Molecular Weight482.54 g/mol
Exact Mass482.18
IUPAC Name(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC
InChIInChI=1S/C29H26N2O5/c1-4-13-35-23-11-9-20(15-24(23)34-5-2)26-25-27(32)21-14-18(3)8-10-22(21)36-28(25)29(33)31(26)17-19-7-6-12-30-16-19/h4,6-12,14-16,26H,1,5,13,17H2,2-3H3/t26-/m0/s1
InChIKeyMHEWLGLCHUEGJI-SANMLTNESA-N
XLogP5.21
TPSA81.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.54
LogP ≤ 55.21
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)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841786
(1R)-1-(3,4-dimethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841817
7-bromo-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810665
(1S)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841816
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
(1R)-1-[3-methoxy-4-(3-methylbutoxy)phenyl]-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841951
1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-fluoro-2-[(4-fluorophenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810402
(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841934
2-benzyl-1-[3-ethoxy-4-(3-methylbutoxy)phenyl]-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809926
7-chloro-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-[(4-methoxyphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810167
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030115
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-7-methyl-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2144062

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-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)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40841926) is (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-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)-7-methyl-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)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1OCC.
What is the InChIKey of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is MHEWLGLCHUEGJI-SANMLTNESA-N. The full InChI is InChI=1S/C29H26N2O5/c1-4-13-35-23-11-9-20(15-24(23)34-5-2)26-25-27(32)21-14-18(3)8-10-22(21)36-28(25)29(33)31(26)17-19-7-6-12-30-16-19/h4,6-12,14-16,26H,1,5,13,17H2,2-3H3/t26-/m0/s1.
What are the key properties of (1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 482.54 g/mol, XLogP of 5.21, 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)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40841926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).