2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane

C21H29Cl2NO4 — CID 168947611

IUPAC2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane
SMILESC.CCOC(=O)c1cc[nH]c1CCCCOCc1cccc(Cl)c1.O=CCCl
InChIInChI=1S/C18H22ClNO3.C2H3ClO.CH4/c1-2-23-18(21)16-9-10-20-17(16)8-3-4-11-22-13-14-6-5-7-15(19)12-14;3-1-2-4;/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3;2H,1H2;1H4
InChIKeyHBXDACYHCSLKFU-UHFFFAOYSA-N
MW430.37 g/mol
LogP5.44
Rot. Bonds10

About 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane

2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane (PubChem CID 168947611) has the molecular formula C21H29Cl2NO4 and a molecular weight of 430.37 g/mol. Its IUPAC name is 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane.

Molecular Properties

Compound Name2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane
PubChem CID168947611
Molecular FormulaC21H29Cl2NO4
Molecular Weight430.37 g/mol
Exact Mass429.15
IUPAC Name2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane
SMILESC.CCOC(=O)c1cc[nH]c1CCCCOCc1cccc(Cl)c1.O=CCCl
InChIInChI=1S/C18H22ClNO3.C2H3ClO.CH4/c1-2-23-18(21)16-9-10-20-17(16)8-3-4-11-22-13-14-6-5-7-15(19)12-14;3-1-2-4;/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3;2H,1H2;1H4
InChIKeyHBXDACYHCSLKFU-UHFFFAOYSA-N
XLogP5.44
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.37
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1-methylpyrrole-3-carboxylate
CID 168947372
ethyl 2-undecyl-1H-pyrrole-3-carboxylate
CID 11449260
methyl 4-[5-(3-chlorophenyl)pentoxymethyl]-2-(2-methylphenyl)benzoate
CID 70224929
6-[(3-chlorophenyl)methoxy]-2,2-dimethylhexan-1-amine
CID 106708692
5-[(3-chlorophenyl)methoxy]-2,2-dimethylpentanoic acid
CID 65260329
4-O-[(3-chlorophenyl)methyl] 1-O-pentyl benzene-1,4-dicarboxylate
CID 91735460
(3-chlorophenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840599
ethyl 5-amino-2-[(3-chlorophenyl)methylamino]benzoate
CID 62532105
(3R)-1-[5-chloro-2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-5,5-dihydroxy-3-methylpentan-1-one
CID 168947195
6-[(3-chlorophenyl)methoxy]-N-ethenyl-N-methylhex-1-en-2-amine
CID 168947503
methyl N-[2-[(3-chlorophenyl)methoxy]ethyl]carbamate
CID 14496167
ethyl 5-[2-(3-chlorophenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 27838629

Frequently Asked Questions

What is the IUPAC name of 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane?
The IUPAC name of 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane (CID 168947611) is 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane.
What is the SMILES notation for 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane?
The canonical SMILES for 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane is C.CCOC(=O)c1cc[nH]c1CCCCOCc1cccc(Cl)c1.O=CCCl.
What is the InChIKey of 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane?
The InChIKey is HBXDACYHCSLKFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNO3.C2H3ClO.CH4/c1-2-23-18(21)16-9-10-20-17(16)8-3-4-11-22-13-14-6-5-7-15(19)12-14;3-1-2-4;/h5-7,9-10,12,20H,2-4,8,11,13H2,1H3;2H,1H2;1H4.
What are the key properties of 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane?
2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane has a molecular weight of 430.37 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroacetaldehyde;ethyl 2-[4-[(3-chlorophenyl)methoxy]butyl]-1H-pyrrole-3-carboxylate;methane is sourced from PubChem (CID 168947611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).