1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

C29H28N2O4 — CID 18881252

IUPAC1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H28N2O4/c1-4-5-12-34-22-10-6-9-21(15-22)25-24-26(32)23-14-18(2)13-19(3)27(23)35-28(24)29(33)31(25)17-20-8-7-11-30-16-20/h6-11,13-16,25H,4-5,12,17H2,1-3H3
InChIKeyUWHCFGDTJRHTNF-UHFFFAOYSA-N
MW468.55 g/mol
LogP5.73
Rot. Bonds7

About 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione

1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 18881252) has the molecular formula C29H28N2O4 and a molecular weight of 468.55 g/mol. Its IUPAC name is 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID18881252
Molecular FormulaC29H28N2O4
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1
InChIInChI=1S/C29H28N2O4/c1-4-5-12-34-22-10-6-9-21(15-22)25-24-26(32)23-14-18(2)13-19(3)27(23)35-28(24)29(33)31(25)17-20-8-7-11-30-16-20/h6-11,13-16,25H,4-5,12,17H2,1-3H3
InChIKeyUWHCFGDTJRHTNF-UHFFFAOYSA-N
XLogP5.73
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.55
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione with MolForge

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Related Compounds

2-benzyl-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880971
2-benzyl-5,7-dimethyl-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880966
5,7-dimethyl-2-[(4-methylphenyl)methyl]-1-(3-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881014
6,8-dimethyl-1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19108942
1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113894
(1S)-1-(3,4-dimethoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2033196
(1S)-1-(3-ethoxy-4-hydroxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2030115
2-benzyl-5,7-dimethyl-1-(3-phenylmethoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880970
(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841934
2-(3-hydroxypropyl)-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18880584
2-[2-(4-methoxyphenyl)ethyl]-5,7-dimethyl-1-(3-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881194
1-(4-hydroxy-3-methoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 666414

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 18881252) is 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1cccc(C2c3c(oc4c(C)cc(C)cc4c3=O)C(=O)N2Cc2cccnc2)c1.
What is the InChIKey of 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is UWHCFGDTJRHTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O4/c1-4-5-12-34-22-10-6-9-21(15-22)25-24-26(32)23-14-18(2)13-19(3)27(23)35-28(24)29(33)31(25)17-20-8-7-11-30-16-20/h6-11,13-16,25H,4-5,12,17H2,1-3H3.
What are the key properties of 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 468.55 g/mol, XLogP of 5.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 18881252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).