5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde

C25H30N2O4 — CID 11101907

IUPAC5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C=O)[nH]c(C(c2cc(OC)ccc2OC)c2[nH]c(C=O)c(CC)c2C)c1C
InChIInChI=1S/C25H30N2O4/c1-7-17-14(3)24(26-20(17)12-28)23(19-11-16(30-5)9-10-22(19)31-6)25-15(4)18(8-2)21(13-29)27-25/h9-13,23,26-27H,7-8H2,1-6H3
InChIKeyBGLGBACFMAEBKR-UHFFFAOYSA-N
MW422.53 g/mol
LogP4.91
Rot. Bonds9

About 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde

5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde (PubChem CID 11101907) has the molecular formula C25H30N2O4 and a molecular weight of 422.53 g/mol. Its IUPAC name is 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
PubChem CID11101907
Molecular FormulaC25H30N2O4
Molecular Weight422.53 g/mol
Exact Mass422.22
IUPAC Name5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde
SMILESCCc1c(C=O)[nH]c(C(c2cc(OC)ccc2OC)c2[nH]c(C=O)c(CC)c2C)c1C
InChIInChI=1S/C25H30N2O4/c1-7-17-14(3)24(26-20(17)12-28)23(19-11-16(30-5)9-10-22(19)31-6)25-15(4)18(8-2)21(13-29)27-25/h9-13,23,26-27H,7-8H2,1-6H3
InChIKeyBGLGBACFMAEBKR-UHFFFAOYSA-N
XLogP4.91
TPSA84.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-[[5-carboxy-3-(3-methoxy-3-oxopropyl)-4-methyl-1H-pyrrol-2-yl]-(2,5-dimethoxyphenyl)methyl]-4-(3-methoxy-3-oxopropyl)-3-methyl-1H-pyrrole-2-carboxylic acid
CID 100961970
2-(2,5-dimethoxyphenyl)propanal
CID 596766
2-(2,5-dimethoxyphenyl)-2-ethoxyacetonitrile
CID 66072961
ethyl 2-(2,5-dimethoxyphenyl)-2-(methylamino)acetate
CID 60786403
1-(2,5-dimethoxyphenyl)-N-ethylpropan-1-amine
CID 43489494
2-(1-isocyanoethyl)-1,4-dimethoxybenzene
CID 4538904
6-methoxy-3-methyl-1H-indole-2-carbaldehyde
CID 23022136
1-(2,5-dimethoxyphenyl)-N-ethyl-2-methylpropan-1-amine
CID 43489495
2-chloro-2-(2,5-dimethoxyphenyl)-N-ethylacetamide
CID 62226434
2-(dichloromethyl)-1,4-dimethoxybenzene
CID 23431965
(2,5-dimethoxyphenyl)-(3-ethyl-6-methylpyridazin-4-yl)methanol
CID 105096485
2-(1-chloro-2-ethylbutyl)-1,4-dimethoxybenzene
CID 63429238

Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde (CID 11101907) is 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde is CCc1c(C=O)[nH]c(C(c2cc(OC)ccc2OC)c2[nH]c(C=O)c(CC)c2C)c1C.
What is the InChIKey of 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
The InChIKey is BGLGBACFMAEBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4/c1-7-17-14(3)24(26-20(17)12-28)23(19-11-16(30-5)9-10-22(19)31-6)25-15(4)18(8-2)21(13-29)27-25/h9-13,23,26-27H,7-8H2,1-6H3.
What are the key properties of 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde?
5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde has a molecular weight of 422.53 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethoxyphenyl)-(4-ethyl-5-formyl-3-methyl-1H-pyrrol-2-yl)methyl]-3-ethyl-4-methyl-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 11101907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).