methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate

C22H21ClN4O4 — CID 149368289

IUPACmethyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
SMILESCCOc1cc2nc(Cc3nn(CC(=O)OC)c(=O)c4c(C)cccc34)[nH]c2cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-4-31-18-9-17-16(8-14(18)23)24-19(25-17)10-15-13-7-5-6-12(2)21(13)22(29)27(26-15)11-20(28)30-3/h5-9H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyYJHIEGQRQRVYHY-UHFFFAOYSA-N
MW440.89 g/mol
LogP3.40
Rot. Bonds6

About methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate

methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate (PubChem CID 149368289) has the molecular formula C22H21ClN4O4 and a molecular weight of 440.89 g/mol. Its IUPAC name is methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
PubChem CID149368289
Molecular FormulaC22H21ClN4O4
Molecular Weight440.89 g/mol
Exact Mass440.13
IUPAC Namemethyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate
SMILESCCOc1cc2nc(Cc3nn(CC(=O)OC)c(=O)c4c(C)cccc34)[nH]c2cc1Cl
InChIInChI=1S/C22H21ClN4O4/c1-4-31-18-9-17-16(8-14(18)23)24-19(25-17)10-15-13-7-5-6-12(2)21(13)22(29)27(26-15)11-20(28)30-3/h5-9H,4,10-11H2,1-3H3,(H,24,25)
InChIKeyYJHIEGQRQRVYHY-UHFFFAOYSA-N
XLogP3.40
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.89
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate?
The IUPAC name of methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate (CID 149368289) is methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate?
The canonical SMILES for methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate is CCOc1cc2nc(Cc3nn(CC(=O)OC)c(=O)c4c(C)cccc34)[nH]c2cc1Cl.
What is the InChIKey of methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate?
The InChIKey is YJHIEGQRQRVYHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O4/c1-4-31-18-9-17-16(8-14(18)23)24-19(25-17)10-15-13-7-5-6-12(2)21(13)22(29)27(26-15)11-20(28)30-3/h5-9H,4,10-11H2,1-3H3,(H,24,25).
What are the key properties of methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate?
methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate has a molecular weight of 440.89 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(6-chloro-5-ethoxy-1H-benzimidazol-2-yl)methyl]-8-methyl-1-oxophthalazin-2-yl]acetate is sourced from PubChem (CID 149368289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).