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

C28H26N2O4 — CID 40841934

IUPAC(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C28H26N2O4/c1-3-4-14-33-21-10-8-20(9-11-21)25-24-26(31)22-15-18(2)7-12-23(22)34-27(24)28(32)30(25)17-19-6-5-13-29-16-19/h5-13,15-16,25H,3-4,14,17H2,1-2H3/t25-/m0/s1
InChIKeyPJVHDMWLZXUHRT-VWLOTQADSA-N
MW454.53 g/mol
LogP5.42
Rot. Bonds7

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

(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (PubChem CID 40841934) has the molecular formula C28H26N2O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.

Molecular Properties

Compound Name(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
PubChem CID40841934
Molecular FormulaC28H26N2O4
Molecular Weight454.53 g/mol
Exact Mass454.19
IUPAC Name(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
SMILESCCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1
InChIInChI=1S/C28H26N2O4/c1-3-4-14-33-21-10-8-20(9-11-21)25-24-26(31)22-15-18(2)7-12-23(22)34-27(24)28(32)30(25)17-19-6-5-13-29-16-19/h5-13,15-16,25H,3-4,14,17H2,1-2H3/t25-/m0/s1
InChIKeyPJVHDMWLZXUHRT-VWLOTQADSA-N
XLogP5.42
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.53
LogP ≤ 55.42
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

2-benzyl-1-(4-butoxyphenyl)-7-methyl-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809810
1-(4-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113890
7-methyl-2-[(4-methylphenyl)methyl]-1-(4-propoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18809806
(1R)-1-(3,4-dimethoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841817
7-chloro-1-(4-methylphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 3790908
1-(3-pentoxyphenyl)-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 19113894
1-(3-butoxyphenyl)-5,7-dimethyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18881252
(1S)-1-(4-hydroxy-3-methoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 40841816
(1R)-1-(4-butoxyphenyl)-2-[(4-methylphenyl)methyl]-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 2213890
(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
(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
2-benzyl-7-chloro-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione
CID 18810091

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The IUPAC name of (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione (CID 40841934) is (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione.
What is the SMILES notation for (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The canonical SMILES for (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is CCCCOc1ccc([C@H]2c3c(oc4ccc(C)cc4c3=O)C(=O)N2Cc2cccnc2)cc1.
What is the InChIKey of (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
The InChIKey is PJVHDMWLZXUHRT-VWLOTQADSA-N. The full InChI is InChI=1S/C28H26N2O4/c1-3-4-14-33-21-10-8-20(9-11-21)25-24-26(31)22-15-18(2)7-12-23(22)34-27(24)28(32)30(25)17-19-6-5-13-29-16-19/h5-13,15-16,25H,3-4,14,17H2,1-2H3/t25-/m0/s1.
What are the key properties of (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione?
(1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione has a molecular weight of 454.53 g/mol, XLogP of 5.42, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-butoxyphenyl)-7-methyl-2-(pyridin-3-ylmethyl)-1H-chromeno[2,3-c]pyrrole-3,9-dione is sourced from PubChem (CID 40841934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).