2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

C38H49Cl2FN2O7 — CID 70135305

IUPAC2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChIInChI=1S/C21H23ClFNO5.C17H26ClNO2/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h10-11H,2-9,12H2,1H3;7-9H,4-6,10-13H2,1-3H3
InChIKeyBSCZSHNPGYWAQX-UHFFFAOYSA-N
MW735.72 g/mol
LogP8.14
Rot. Bonds17

About 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate

2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (PubChem CID 70135305) has the molecular formula C38H49Cl2FN2O7 and a molecular weight of 735.72 g/mol. Its IUPAC name is 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.

Molecular Properties

Compound Name2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
PubChem CID70135305
Molecular FormulaC38H49Cl2FN2O7
Molecular Weight735.72 g/mol
Exact Mass734.29
IUPAC Name2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
SMILESCCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC
InChIInChI=1S/C21H23ClFNO5.C17H26ClNO2/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h10-11H,2-9,12H2,1H3;7-9H,4-6,10-13H2,1-3H3
InChIKeyBSCZSHNPGYWAQX-UHFFFAOYSA-N
XLogP8.14
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.72
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The IUPAC name of 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate (CID 70135305) is 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate.
What is the SMILES notation for 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The canonical SMILES for 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCCOCCN(C(=O)CCl)c1c(CC)cccc1CC.
What is the InChIKey of 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
The InChIKey is BSCZSHNPGYWAQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C17H26ClNO2/c1-2-3-6-9-28-19(25)12-29-18-11-17(16(23)10-15(18)22)24-20(26)13-7-4-5-8-14(13)21(24)27;1-4-11-21-12-10-19(16(20)13-18)17-14(5-2)8-7-9-15(17)6-3/h10-11H,2-9,12H2,1H3;7-9H,4-6,10-13H2,1-3H3.
What are the key properties of 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate?
2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate has a molecular weight of 735.72 g/mol, XLogP of 8.14, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2,6-diethylphenyl)-N-(2-propoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate is sourced from PubChem (CID 70135305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).