4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal

C21H25NO4 — CID 56926158

IUPAC4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal
SMILESCc1ccc(C)n1C(=O)/C=C/OC(CCC=O)COCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-17-10-11-18(2)22(17)21(24)12-14-26-20(9-6-13-23)16-25-15-19-7-4-3-5-8-19/h3-5,7-8,10-14,20H,6,9,15-16H2,1-2H3/b14-12+
InChIKeyJDFKIRHYERTZIK-WYMLVPIESA-N
MW355.43 g/mol
LogP3.84
Rot. Bonds10

About 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal

4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal (PubChem CID 56926158) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal.

Molecular Properties

Compound Name4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal
PubChem CID56926158
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Name4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal
SMILESCc1ccc(C)n1C(=O)/C=C/OC(CCC=O)COCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-17-10-11-18(2)22(17)21(24)12-14-26-20(9-6-13-23)16-25-15-19-7-4-3-5-8-19/h3-5,7-8,10-14,20H,6,9,15-16H2,1-2H3/b14-12+
InChIKeyJDFKIRHYERTZIK-WYMLVPIESA-N
XLogP3.84
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-3-(1-phenylmethoxy-3-phenylselanylpropan-2-yl)oxyprop-2-enoate
CID 15534835
(4R)-4-(phenylmethoxymethyl)hexanal
CID 89139563
methyl (E)-3-[(2R)-4-[tert-butyl(dimethyl)silyl]oxy-1-phenylmethoxybutan-2-yl]oxyprop-2-enoate
CID 10894529
(E,4S,5R)-5-hydroxy-4-methyl-6-phenylmethoxyhex-2-enoic acid
CID 10901044
(2-hydroperoxy-3-phenylmethoxypropoxy)methylbenzene
CID 12994155
methane;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentanal;(4R)-4-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentan-1-ol
CID 160895993
ethyl (2R,3R)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958275
ethyl (2S,3S)-3-hydroxy-2-phenyl-4-phenylmethoxybutanoate
CID 100958276
1,3-bis(phenylmethoxy)propan-2-yl propanoate
CID 172575065
ethyl (E)-3-[(4R,5R,10S)-1-oxo-5,10-bis(phenylmethoxy)dodecan-4-yl]oxyprop-2-enoate
CID 101241449
2,3-dimethyl-4-phenylmethoxybutanoic acid
CID 85340536
2-phenylmethoxyethane-1,1-diol
CID 59866645

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal?
The IUPAC name of 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal (CID 56926158) is 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal.
What is the SMILES notation for 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal?
The canonical SMILES for 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal is Cc1ccc(C)n1C(=O)/C=C/OC(CCC=O)COCc1ccccc1.
What is the InChIKey of 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal?
The InChIKey is JDFKIRHYERTZIK-WYMLVPIESA-N. The full InChI is InChI=1S/C21H25NO4/c1-17-10-11-18(2)22(17)21(24)12-14-26-20(9-6-13-23)16-25-15-19-7-4-3-5-8-19/h3-5,7-8,10-14,20H,6,9,15-16H2,1-2H3/b14-12+.
What are the key properties of 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal?
4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal has a molecular weight of 355.43 g/mol, XLogP of 3.84, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(2,5-dimethylpyrrol-1-yl)-3-oxoprop-1-enoxy]-5-phenylmethoxypentanal is sourced from PubChem (CID 56926158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).