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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

C39H48Cl4FN3O7 — CID 70135309

IUPAC3-(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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCOCN(C(=O)CCl)c1c(C)cccc1CC
InChIInChI=1S/C17H17ClFNO4.C14H20ClNO2.C8H11Cl2NO/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2
InChIKeyQFJZYJKGFXHHIV-UHFFFAOYSA-N
MW831.64 g/mol
LogP9.69
Rot. Bonds14

About 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide

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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (PubChem CID 70135309) has the molecular formula C39H48Cl4FN3O7 and a molecular weight of 831.64 g/mol. Its IUPAC name is 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide.

Molecular Properties

Compound Name3-(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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
PubChem CID70135309
Molecular FormulaC39H48Cl4FN3O7
Molecular Weight831.64 g/mol
Exact Mass829.22
IUPAC Name3-(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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide
SMILESC=CCN(CC=C)C(=O)C(Cl)Cl.CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCOCN(C(=O)CCl)c1c(C)cccc1CC
InChIInChI=1S/C17H17ClFNO4.C14H20ClNO2.C8H11Cl2NO/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2
InChIKeyQFJZYJKGFXHHIV-UHFFFAOYSA-N
XLogP9.69
TPSA105.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.64
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The IUPAC name of 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide (CID 70135309) is 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide.
What is the SMILES notation for 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The canonical SMILES for 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is C=CCN(CC=C)C(=O)C(Cl)Cl.CC(C)=C1OC(=O)N(c2cc(OC3CCCC3)c(Cl)cc2F)C1=O.CCOCN(C(=O)CCl)c1c(C)cccc1CC.
What is the InChIKey of 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
The InChIKey is QFJZYJKGFXHHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClFNO4.C14H20ClNO2.C8H11Cl2NO/c1-9(2)15-16(21)20(17(22)24-15)13-8-14(11(18)7-12(13)19)23-10-5-3-4-6-10;1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15;1-3-5-11(6-4-2)8(12)7(9)10/h7-8,10H,3-6H2,1-2H3;6-8H,4-5,9-10H2,1-3H3;3-4,7H,1-2,5-6H2.
What are the key properties of 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide?
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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide has a molecular weight of 831.64 g/mol, XLogP of 9.69, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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;2,2-dichloro-N,N-bis(prop-2-enyl)acetamide is sourced from PubChem (CID 70135309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).