3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate

C17H15F3N2O4 — CID 70060767

IUPAC3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2ccc(OC)c(OCC=COC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C17H15F3N2O4/c1-24-13-6-5-10-3-4-11(15(21)22)9-12(10)14(13)25-7-2-8-26-16(23)17(18,19)20/h2-6,8-9H,7H2,1H3,(H3,21,22)
InChIKeyNYQFDVPOCQYPOQ-UHFFFAOYSA-N
MW368.31 g/mol
LogP3.13
Rot. Bonds6

About 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate

3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate (PubChem CID 70060767) has the molecular formula C17H15F3N2O4 and a molecular weight of 368.31 g/mol. Its IUPAC name is 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate
PubChem CID70060767
Molecular FormulaC17H15F3N2O4
Molecular Weight368.31 g/mol
Exact Mass368.10
IUPAC Name3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)c1ccc2ccc(OC)c(OCC=COC(=O)C(F)(F)F)c2c1
InChIInChI=1S/C17H15F3N2O4/c1-24-13-6-5-10-3-4-11(15(21)22)9-12(10)14(13)25-7-2-8-26-16(23)17(18,19)20/h2-6,8-9H,7H2,1H3,(H3,21,22)
InChIKeyNYQFDVPOCQYPOQ-UHFFFAOYSA-N
XLogP3.13
TPSA94.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-8-(1,3-thiazol-2-yloxy)naphthalene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 74763901
(2-carbamimidoyl-7,8-dimethoxynaphthalen-1-yl) 2,2,2-trifluoroacetate
CID 70058828
methyl N-(7-carbamimidoylnaphthalen-1-yl)carbamate;2,2,2-trifluoroacetic acid
CID 74763851
4-(3-fluoropropoxy)-3-methoxybenzenecarboximidamide
CID 81106848
3-methoxy-4-propoxybenzenecarboximidamide
CID 24709016
3-methoxy-4-(3-methylsulfonylpropoxy)benzenecarboximidamide
CID 55160801
4-[2-(2-methoxyethoxy)ethoxy]-3-(trifluoromethyl)benzenecarboximidamide
CID 115468146
3-methoxy-4-(3-methoxy-3-methylbutoxy)benzenecarboximidamide
CID 103033943
6-methoxynaphthalene-2-carboximidamide
CID 3274917
1-(3,4-dimethoxyphenyl)-2,2,2-trifluoroethanone
CID 2758493
(4-carbamimidoyl-2-methoxyphenyl) (E)-3-phenylprop-2-enoate
CID 13178457
4-[(2,6-dimethoxyphenyl)methoxy]-3-methoxybenzenecarboximidamide;hydrochloride
CID 82253903

Frequently Asked Questions

What is the IUPAC name of 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate?
The IUPAC name of 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate (CID 70060767) is 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate?
The canonical SMILES for 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate is [H]/N=C(\N)c1ccc2ccc(OC)c(OCC=COC(=O)C(F)(F)F)c2c1.
What is the InChIKey of 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate?
The InChIKey is NYQFDVPOCQYPOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N2O4/c1-24-13-6-5-10-3-4-11(15(21)22)9-12(10)14(13)25-7-2-8-26-16(23)17(18,19)20/h2-6,8-9H,7H2,1H3,(H3,21,22).
What are the key properties of 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate?
3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate has a molecular weight of 368.31 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-carbamimidoyl-2-methoxynaphthalen-1-yl)oxyprop-1-enyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 70060767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).