2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid

C43H54Cl4FN4O11P — CID 173261869

IUPAC2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C3H8NO5P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;5-3(6)1-4-2-10(7,8)9/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyIFNDHYXHGHVJEK-UHFFFAOYSA-N
MW994.71 g/mol
LogP7.40
Rot. Bonds18

About 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid

2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid (PubChem CID 173261869) has the molecular formula C43H54Cl4FN4O11P and a molecular weight of 994.71 g/mol. Its IUPAC name is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid.

Molecular Properties

Compound Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid
PubChem CID173261869
Molecular FormulaC43H54Cl4FN4O11P
Molecular Weight994.71 g/mol
Exact Mass992.23
IUPAC Name2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid
SMILESC#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O
InChIInChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C3H8NO5P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;5-3(6)1-4-2-10(7,8)9/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,1-2H2,(H,5,6)(H2,7,8,9)
InChIKeyIFNDHYXHGHVJEK-UHFFFAOYSA-N
XLogP7.40
TPSA203.32 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500994.71
LogP ≤ 57.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid?
The IUPAC name of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid (CID 173261869) is 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid.
What is the SMILES notation for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid?
The canonical SMILES for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid is C#CC(C)Oc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl.C=CCN(CC=C)C(=O)C(Cl)Cl.CCc1cccc(CC)c1N(COC)C(=O)CCl.O=C(O)CNCP(=O)(O)O.
What is the InChIKey of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid?
The InChIKey is IFNDHYXHGHVJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFNO3.C14H20ClNO2.C8H11Cl2NO.C3H8NO5P/c1-3-10(2)24-16-9-15(14(20)8-13(16)19)21-17(22)11-6-4-5-7-12(11)18(21)23;1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10;5-3(6)1-4-2-10(7,8)9/h1,8-10H,4-7H2,2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2;4H,1-2H2,(H,5,6)(H2,7,8,9).
What are the key properties of 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid?
2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid has a molecular weight of 994.71 g/mol, XLogP of 7.40, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-but-3-yn-2-yloxy-4-chloro-2-fluorophenyl)-4,5,6,7-tetrahydroisoindole-1,3-dione;2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide;2-(phosphonomethylamino)acetic acid is sourced from PubChem (CID 173261869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).