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

C27H29NO5 — CID 19113871

IUPAC1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCCC)cc1OCC
InChIInChI=1S/C27H29NO5/c1-4-7-10-15-28-24(18-13-14-21(32-16-5-2)22(17-18)31-6-3)23-25(29)19-11-8-9-12-20(19)33-26(23)27(28)30/h5,8-9,11-14,17,24H,2,4,6-7,10,15-16H2,1,3H3
InChIKeyXTRVQHOUACYFQA-UHFFFAOYSA-N
MW447.53 g/mol
LogP5.49
Rot. Bonds10

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

1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19113871) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19113871
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESC=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCCC)cc1OCC
InChIInChI=1S/C27H29NO5/c1-4-7-10-15-28-24(18-13-14-21(32-16-5-2)22(17-18)31-6-3)23-25(29)19-11-8-9-12-20(19)33-26(23)27(28)30/h5,8-9,11-14,17,24H,2,4,6-7,10,15-16H2,1,3H3
InChIKeyXTRVQHOUACYFQA-UHFFFAOYSA-N
XLogP5.49
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.53
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871975
(1S)-1-(4-butoxy-3-ethoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350269
2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702880
1-(3-ethoxy-4-pentoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706047
(1S)-1-(3-ethoxy-4-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315395
(1R)-1-(4-butoxy-3-ethoxyphenyl)-2-ethyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40871978
(1R)-1-(3-ethoxy-4-propoxyphenyl)-2-(3-ethoxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849870
1-(3,4-diethoxyphenyl)-2-(2-methoxyethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4706042
(1S)-2-[3-(dimethylamino)propyl]-1-(3-ethoxy-4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40849990
(1S)-1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841786
1-(3-ethoxy-4-pentoxyphenyl)-2-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18879638
(1R)-1-(3,4-diethoxyphenyl)-2-(3-morpholin-4-ylpropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 31615002

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19113871) is 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is C=CCOc1ccc(C2c3c(oc4ccccc4c3=O)C(=O)N2CCCCC)cc1OCC.
What is the InChIKey of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is XTRVQHOUACYFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29NO5/c1-4-7-10-15-28-24(18-13-14-21(32-16-5-2)22(17-18)31-6-3)23-25(29)19-11-8-9-12-20(19)33-26(23)27(28)30/h5,8-9,11-14,17,24H,2,4,6-7,10,15-16H2,1,3H3.
What are the key properties of 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 447.53 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxy-4-prop-2-enoxyphenyl)-2-pentyl-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19113871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).