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5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate

C33H42FN2O7P — CID 177030263

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate
SMILESCCOCc1cc(OC)c(Cc2cccc(C)c2)c(OC)c1.COC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1P
InChIInChI=1S/C19H24O3.C14H18FN2O4P/c1-5-22-13-16-11-18(20-3)17(19(12-16)21-4)10-15-8-6-7-14(2)9-15;1-20-12(18)8-16-14(19)13-10(15)6-9(7-11(13)22)17-2-4-21-5-3-17/h6-9,11-12H,5,10,13H2,1-4H3;6-7H,2-5,8,22H2,1H3,(H,16,19)
InChIKeyJVMFFYPHYXPLHM-UHFFFAOYSA-N
MW628.68 g/mol
LogP4.21
Rot. Bonds11

About 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate

5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate (PubChem CID 177030263) has the molecular formula C33H42FN2O7P and a molecular weight of 628.68 g/mol. Its IUPAC name is 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate.

Molecular Properties

Compound Name5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate
PubChem CID177030263
Molecular FormulaC33H42FN2O7P
Molecular Weight628.68 g/mol
Exact Mass628.27
IUPAC Name5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate
SMILESCCOCc1cc(OC)c(Cc2cccc(C)c2)c(OC)c1.COC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1P
InChIInChI=1S/C19H24O3.C14H18FN2O4P/c1-5-22-13-16-11-18(20-3)17(19(12-16)21-4)10-15-8-6-7-14(2)9-15;1-20-12(18)8-16-14(19)13-10(15)6-9(7-11(13)22)17-2-4-21-5-3-17/h6-9,11-12H,5,10,13H2,1-4H3;6-7H,2-5,8,22H2,1H3,(H,16,19)
InChIKeyJVMFFYPHYXPLHM-UHFFFAOYSA-N
XLogP4.21
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate?
The IUPAC name of 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate (CID 177030263) is 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate.
What is the SMILES notation for 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate?
The canonical SMILES for 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate is CCOCc1cc(OC)c(Cc2cccc(C)c2)c(OC)c1.COC(=O)CNC(=O)c1c(F)cc(N2CCOCC2)cc1P.
What is the InChIKey of 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate?
The InChIKey is JVMFFYPHYXPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O3.C14H18FN2O4P/c1-5-22-13-16-11-18(20-3)17(19(12-16)21-4)10-15-8-6-7-14(2)9-15;1-20-12(18)8-16-14(19)13-10(15)6-9(7-11(13)22)17-2-4-21-5-3-17/h6-9,11-12H,5,10,13H2,1-4H3;6-7H,2-5,8,22H2,1H3,(H,16,19).
What are the key properties of 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate?
5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate has a molecular weight of 628.68 g/mol, XLogP of 4.21, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(ethoxymethyl)-1,3-dimethoxy-2-[(3-methylphenyl)methyl]benzene;methyl 2-[(2-fluoro-4-morpholin-4-yl-6-phosphanylbenzoyl)amino]acetate is sourced from PubChem (CID 177030263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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