ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate

C20H26F3N3O4 — CID 102255780

IUPACethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate
SMILESCCCCCCC(C(=[N+]=[N-])C(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C20H26F3N3O4/c1-4-6-7-8-9-16(17(25-24)18(27)30-5-2)26(19(28)20(21,22)23)14-10-12-15(29-3)13-11-14/h10-13,16H,4-9H2,1-3H3
InChIKeySKUNQBWKPFGOJY-UHFFFAOYSA-N
MW429.44 g/mol
LogP4.16
Rot. Bonds11

About ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate

ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate (PubChem CID 102255780) has the molecular formula C20H26F3N3O4 and a molecular weight of 429.44 g/mol. Its IUPAC name is ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate.

Molecular Properties

Compound Nameethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate
PubChem CID102255780
Molecular FormulaC20H26F3N3O4
Molecular Weight429.44 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate
SMILESCCCCCCC(C(=[N+]=[N-])C(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1
InChIInChI=1S/C20H26F3N3O4/c1-4-6-7-8-9-16(17(25-24)18(27)30-5-2)26(19(28)20(21,22)23)14-10-12-15(29-3)13-11-14/h10-13,16H,4-9H2,1-3H3
InChIKeySKUNQBWKPFGOJY-UHFFFAOYSA-N
XLogP4.16
TPSA92.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,2,2-trifluoro-N-[(3S)-hex-1-en-3-yl]-N-(4-methoxyphenyl)acetamide
CID 11483456
ethyl 2-(4-methoxybenzoyl)octanoate
CID 71505430
2,2,2-trifluoro-N-(4-methoxyphenyl)-N-(5-methylhex-1-en-3-yl)acetamide
CID 77146558
ethyl (3R)-2-diazo-3-hydroxyheptanoate
CID 137316237
3-amino-1,1,1-trifluoro-2-(4-methoxyphenyl)nonan-2-ol
CID 118588929
ethyl (Z)-3-(4-methoxybenzoyl)-2-(trifluoromethyl)hept-2-enoate
CID 122402047
ethyl (4S)-4-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)-4-methylhex-5-enoate
CID 135069490
ethyl 2-(4-methoxyanilino)hexanoate
CID 61352956
diethyl 2-methylpropanedioate;1,4-dimethoxybenzene
CID 174542706
(2R)-2-hydroxy-1-(4-methoxyphenyl)tetradecan-1-one
CID 102140123
3-fluoro-1-(4-methoxyphenyl)undecan-1-one
CID 22934232
(1S)-1-(4-methoxyphenyl)nonan-1-ol
CID 15156207

Frequently Asked Questions

What is the IUPAC name of ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate?
The IUPAC name of ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate (CID 102255780) is ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate.
What is the SMILES notation for ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate?
The canonical SMILES for ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate is CCCCCCC(C(=[N+]=[N-])C(=O)OCC)N(C(=O)C(F)(F)F)c1ccc(OC)cc1.
What is the InChIKey of ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate?
The InChIKey is SKUNQBWKPFGOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3N3O4/c1-4-6-7-8-9-16(17(25-24)18(27)30-5-2)26(19(28)20(21,22)23)14-10-12-15(29-3)13-11-14/h10-13,16H,4-9H2,1-3H3.
What are the key properties of ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate?
ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate has a molecular weight of 429.44 g/mol, XLogP of 4.16, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-diazo-3-(4-methoxy-N-(2,2,2-trifluoroacetyl)anilino)nonanoate is sourced from PubChem (CID 102255780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).