methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C22H23ClN2O5 — CID 127052285

IUPACmethyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIInChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3
InChIKeyZPXKRKAPYWMXER-UHFFFAOYSA-N
MW430.89 g/mol
LogP3.97
Rot. Bonds8

About methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127052285) has the molecular formula C22H23ClN2O5 and a molecular weight of 430.89 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID127052285
Molecular FormulaC22H23ClN2O5
Molecular Weight430.89 g/mol
Exact Mass430.13
IUPAC Namemethyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIInChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3
InChIKeyZPXKRKAPYWMXER-UHFFFAOYSA-N
XLogP3.97
TPSA93.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.89
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127052285) is methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is CCOc1ccccc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is ZPXKRKAPYWMXER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O5/c1-3-30-18-7-5-4-6-14(18)13-25-11-10-24-19(25)9-8-15-20(22(28)29-2)16(26)12-17(27)21(15)23/h4-7,10-12,26-27H,3,8-9,13H2,1-2H3.
What are the key properties of methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 430.89 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-[1-[(2-ethoxyphenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127052285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).