1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C28H26N2O4 — CID 19113894

IUPAC1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C28H26N2O4/c1-2-3-6-15-33-21-11-7-10-20(16-21)25-24-26(31)22-12-4-5-13-23(22)34-27(24)28(32)30(25)18-19-9-8-14-29-17-19/h4-5,7-14,16-17,25H,2-3,6,15,18H2,1H3
InChIKeyPMFUAAYLTCWFFP-UHFFFAOYSA-N
MW454.53 g/mol
LogP5.50
Rot. Bonds8

About 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 19113894) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID19113894
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C28H26N2O4/c1-2-3-6-15-33-21-11-7-10-20(16-21)25-24-26(31)22-12-4-5-13-23(22)34-27(24)28(32)30(25)18-19-9-8-14-29-17-19/h4-5,7-14,16-17,25H,2-3,6,15,18H2,1H3
InChIKeyPMFUAAYLTCWFFP-UHFFFAOYSA-N
XLogP5.50
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113890
6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108942
1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881252
(1S)-1-pyridin-3-yl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841742
(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841934
(1S)-2-butyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27316024
2-benzyl-1-(3-butoxyphenyl)-7-chloro-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810123
(1S)-2-(1,3-benzodioxol-5-ylmethyl)-1-(3-butoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40851361
(1R)-1-(3-pentoxyphenyl)-2-pyridin-2-yl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27305038
(1R)-1-(3-butoxyphenyl)-2-(3-hydroxypropyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27350267
(1S)-1-(3-propoxyphenyl)-2-propyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 27315548
1-(3-butoxyphenyl)-2-[2-(dimethylamino)ethyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 4702755

Frequently Asked Questions

What is the IUPAC name of 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 19113894) is 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCCOc1cccc(C2c3c(oc4ccccc4c3=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PMFUAAYLTCWFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-2-3-6-15-33-21-11-7-10-20(16-21)25-24-26(31)22-12-4-5-13-23(22)34-27(24)28(32)30(25)18-19-9-8-14-29-17-19/h4-5,7-14,16-17,25H,2-3,6,15,18H2,1H3.
What are the key properties of 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 454.53 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 19113894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).