2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

C39H42Cl5N3O10 — CID 70136242

IUPAC2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2NO5.C14H20ClNO2.C11H13Cl2NO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h2-7H,1H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3
InChIKeyPKTXOKYIVHDYPC-UHFFFAOYSA-N
MW890.04 g/mol
LogP10.32
Rot. Bonds12

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (PubChem CID 70136242) has the molecular formula C39H42Cl5N3O10 and a molecular weight of 890.04 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.

Molecular Properties

Compound Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
PubChem CID70136242
Molecular FormulaC39H42Cl5N3O10
Molecular Weight890.04 g/mol
Exact Mass887.13
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate
SMILESCC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H9Cl2NO5.C14H20ClNO2.C11H13Cl2NO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h2-7H,1H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3
InChIKeyPKTXOKYIVHDYPC-UHFFFAOYSA-N
XLogP10.32
TPSA150.89 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.04
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate (CID 70136242) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate.
What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is CC1(C)OC(c2ccco2)CN1C(=O)C(Cl)Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.COC(=O)c1cc(Oc2ccc(Cl)cc2Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
The InChIKey is PKTXOKYIVHDYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO5.C14H20ClNO2.C11H13Cl2NO3/c1-21-14(18)10-7-9(3-4-12(10)17(19)20)22-13-5-2-8(15)6-11(13)16;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-11(2)14(10(15)9(12)13)6-8(17-11)7-4-3-5-16-7/h2-7H,1H3;6-8H,4-5,9-10H2,1-3H3;3-5,8-9H,6H2,1-2H3.
What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate?
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate has a molecular weight of 890.04 g/mol, XLogP of 10.32, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;2,2-dichloro-1-[5-(furan-2-yl)-2,2-dimethyl-1,3-oxazolidin-3-yl]ethanone;methyl 5-(2,4-dichlorophenoxy)-2-nitrobenzoate is sourced from PubChem (CID 70136242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).