2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid

C38H51Cl2FN3O12P — CID 70135631

IUPAC2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
SMILESCCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C21H23ClFNO5.C14H20ClNO2.C3H8NO5P/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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyLRBGPBXGEZWBFB-UHFFFAOYSA-N
MW862.71 g/mol
LogP6.25
Rot. Bonds18

About 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid

2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid (PubChem CID 70135631) has the molecular formula C38H51Cl2FN3O12P and a molecular weight of 862.71 g/mol. Its IUPAC name is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
PubChem CID70135631
Molecular FormulaC38H51Cl2FN3O12P
Molecular Weight862.71 g/mol
Exact Mass861.26
IUPAC Name2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
SMILESCCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C21H23ClFNO5.C14H20ClNO2.C3H8NO5P/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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyLRBGPBXGEZWBFB-UHFFFAOYSA-N
XLogP6.25
TPSA209.31 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500862.71
LogP ≤ 56.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2,2-dioxo-3-propan-2-yl-1H-2lambda6,1,3-benzothiadiazin-4-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
CID 70135027
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid
CID 70135053
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
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide
CID 70135316
2-Amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135419
2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135534
2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135539
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
CID 70135683
2-Amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135685
3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2-ethyl-6-methylphenyl)-N-(1-methoxypropan-2-yl)acetamide;2-(phosphonomethylamino)acetic acid
CID 70135688
2-chloro-N-(2,6-dimethylphenyl)-N-(2-methoxyethyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate
CID 70135758
2-amino-4-[hydroxy(methyl)phosphoryl]butanoic acid;3-(4-chloro-5-cyclopentyloxy-2-fluorophenyl)-5-propan-2-ylidene-1,3-oxazolidine-2,4-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
CID 70135942

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid (CID 70135631) is 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid is CCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.CCOCN(C(=O)CCl)c1c(C)cccc1CC.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
The InChIKey is LRBGPBXGEZWBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClFNO5.C14H20ClNO2.C3H8NO5P/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;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;5-3(6)1-4-2-10(7,8)9/h10-11H,2-9,12H2,1H3;6-8H,4-5,9-10H2,1-3H3;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid?
2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid has a molecular weight of 862.71 g/mol, XLogP of 6.25, 18 rotatable bonds, 4 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;pentyl 2-[2-chloro-5-(1,3-dioxo-4,5,6,7-tetrahydroisoindol-2-yl)-4-fluorophenoxy]acetate;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 70135631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).