[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate

C22H18Cl3NO3 — CID 70588180

IUPAC[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
SMILESO=C(OCn1ccc(Cc2ccc(Cl)cc2)c1)C1C(Oc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C22H18Cl3NO3/c23-17-8-6-15(7-9-17)12-16-10-11-26(13-16)14-28-21(27)19-20(22(19,24)25)29-18-4-2-1-3-5-18/h1-11,13,19-20H,12,14H2
InChIKeyVWAUEJBSCJTCHG-UHFFFAOYSA-N
MW450.75 g/mol
LogP5.48
Rot. Bonds7

About [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate (PubChem CID 70588180) has the molecular formula C22H18Cl3NO3 and a molecular weight of 450.75 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
PubChem CID70588180
Molecular FormulaC22H18Cl3NO3
Molecular Weight450.75 g/mol
Exact Mass449.04
IUPAC Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
SMILESO=C(OCn1ccc(Cc2ccc(Cl)cc2)c1)C1C(Oc2ccccc2)C1(Cl)Cl
InChIInChI=1S/C22H18Cl3NO3/c23-17-8-6-15(7-9-17)12-16-10-11-26(13-16)14-28-21(27)19-20(22(19,24)25)29-18-4-2-1-3-5-18/h1-11,13,19-20H,12,14H2
InChIKeyVWAUEJBSCJTCHG-UHFFFAOYSA-N
XLogP5.48
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.75
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dimethyl-3-pentoxycyclopropane-1-carboxylate
CID 70590031
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 12959811
trans-(3-benzylpyrrol-1-yl)methyl (1S,3S)-3-(1,2-dibromo-2,2-dichloroethyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 70595752
formyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate
CID 88783851
2-(3-benzylpyrrol-1-yl)ethanol
CID 132581157
1-[4-(4-chlorophenoxy)phenyl]-3-phenylpropan-2-one
CID 157438044
1-benzyl-4-[(4-chlorophenyl)methoxy]benzene
CID 54328540
1-[(4-chlorophenyl)methyl]-3-(4-phenylmethoxyphenyl)pyrrole
CID 141148615
(4-benzylphenyl) hydrogen sulfate
CID 102532776
3-[4-[(4-phenoxyphenyl)methyl]phenyl]propanoic acid
CID 11659982
1-[1-[(4-chlorophenyl)methyl]pyrrol-3-yl]-N-methylmethanamine
CID 66404693
2-[4-[(4-chlorophenyl)methyl]phenoxy]-2-methylpropanamide
CID 3044350

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate (CID 70588180) is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate is O=C(OCn1ccc(Cc2ccc(Cl)cc2)c1)C1C(Oc2ccccc2)C1(Cl)Cl.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
The InChIKey is VWAUEJBSCJTCHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl3NO3/c23-17-8-6-15(7-9-17)12-16-10-11-26(13-16)14-28-21(27)19-20(22(19,24)25)29-18-4-2-1-3-5-18/h1-11,13,19-20H,12,14H2.
What are the key properties of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate?
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate has a molecular weight of 450.75 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 2,2-dichloro-3-phenoxycyclopropane-1-carboxylate is sourced from PubChem (CID 70588180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).