dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde

C27H29ClK2N2O7 — CID 162082481

IUPACdipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(CCl)cc1.COc1ccc(Cn2cccc2C=O)cc1.O=CO[O-].O=Cc1ccc[nH]1.[H-].[K+].[K+]
InChIInChI=1S/C13H13NO2.C8H9ClO.C5H5NO.CH2O3.2K.H/c1-16-13-6-4-11(5-7-13)9-14-8-2-3-12(14)10-15;1-10-8-4-2-7(6-9)3-5-8;7-4-5-2-1-3-6-5;2-1-4-3;;;/h2-8,10H,9H2,1H3;2-5H,6H2,1H3;1-4,6H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyJRAZSQRWLPHBNV-UHFFFAOYSA-M
MW607.19 g/mol
LogP-1.83
Rot. Bonds8

About dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde

dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde (PubChem CID 162082481) has the molecular formula C27H29ClK2N2O7 and a molecular weight of 607.19 g/mol. Its IUPAC name is dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Namedipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde
PubChem CID162082481
Molecular FormulaC27H29ClK2N2O7
Molecular Weight607.19 g/mol
Exact Mass606.09
IUPAC Namedipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(CCl)cc1.COc1ccc(Cn2cccc2C=O)cc1.O=CO[O-].O=Cc1ccc[nH]1.[H-].[K+].[K+]
InChIInChI=1S/C13H13NO2.C8H9ClO.C5H5NO.CH2O3.2K.H/c1-16-13-6-4-11(5-7-13)9-14-8-2-3-12(14)10-15;1-10-8-4-2-7(6-9)3-5-8;7-4-5-2-1-3-6-5;2-1-4-3;;;/h2-8,10H,9H2,1H3;2-5H,6H2,1H3;1-4,6H;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeyJRAZSQRWLPHBNV-UHFFFAOYSA-M
XLogP-1.83
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.19
LogP ≤ 5-1.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

1-[(3,4-dimethoxyphenyl)methyl]pyrrole-2-carbaldehyde
CID 43555151
3-chloro-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 141379797
2-(4-methoxyphenyl)-N-(1H-pyrrol-2-ylmethylideneamino)acetamide
CID 969187
2-[(4-methoxyphenyl)methyl]pyrazole-3-carbaldehyde
CID 10330920
1-[(4-methoxyphenyl)methoxy]-4-oxopyridine-2-carbaldehyde
CID 154462432
ethanol;ethyl (E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoate;(E)-3-[1-[(4-methoxyphenyl)methyl]pyrrol-2-yl]prop-2-enoic acid
CID 159829005
anisole;[4-(chloromethyl)phenyl]methanol
CID 163893222
3-benzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazole
CID 141167246
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914
N-(1-benzyl-2-oxo-3-pyridinyl)-2-(4-methoxyphenyl)acetamide
CID 71921771
N-(3,5-dimethoxyphenyl)-2-(2-formylpyrrol-1-yl)acetamide
CID 71821989
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853

Frequently Asked Questions

What is the IUPAC name of dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde?
The IUPAC name of dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde (CID 162082481) is dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde?
The canonical SMILES for dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde is COc1ccc(CCl)cc1.COc1ccc(Cn2cccc2C=O)cc1.O=CO[O-].O=Cc1ccc[nH]1.[H-].[K+].[K+].
What is the InChIKey of dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde?
The InChIKey is JRAZSQRWLPHBNV-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13NO2.C8H9ClO.C5H5NO.CH2O3.2K.H/c1-16-13-6-4-11(5-7-13)9-14-8-2-3-12(14)10-15;1-10-8-4-2-7(6-9)3-5-8;7-4-5-2-1-3-6-5;2-1-4-3;;;/h2-8,10H,9H2,1H3;2-5H,6H2,1H3;1-4,6H;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde?
dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde has a molecular weight of 607.19 g/mol, XLogP of -1.83, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;1-(chloromethyl)-4-methoxybenzene;hydride;1-[(4-methoxyphenyl)methyl]pyrrole-2-carbaldehyde;oxido formate;1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 162082481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).