[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate

C23H19NO6 — CID 57333019

IUPAC[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate
SMILESCC(=O)O/C(=N/c1ccccc1)c1cc2ccccc2c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C23H19NO6/c1-14(25)28-21-19-12-8-7-9-17(19)13-20(22(21)29-15(2)26)23(30-16(3)27)24-18-10-5-4-6-11-18/h4-13H,1-3H3/b24-23+
InChIKeyFLTWJKVNTYFQDC-WCWDXBQESA-N
MW405.41 g/mol
LogP4.33
Rot. Bonds4

About [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate

[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate (PubChem CID 57333019) has the molecular formula C23H19NO6 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate
PubChem CID57333019
Molecular FormulaC23H19NO6
Molecular Weight405.41 g/mol
Exact Mass405.12
IUPAC Name[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate
SMILESCC(=O)O/C(=N/c1ccccc1)c1cc2ccccc2c(OC(C)=O)c1OC(C)=O
InChIInChI=1S/C23H19NO6/c1-14(25)28-21-19-12-8-7-9-17(19)13-20(22(21)29-15(2)26)23(30-16(3)27)24-18-10-5-4-6-11-18/h4-13H,1-3H3/b24-23+
InChIKeyFLTWJKVNTYFQDC-WCWDXBQESA-N
XLogP4.33
TPSA91.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3-dihydroxynaphthalen-1-yl) acetate
CID 154088408
(3-iodo-2-methylnaphthalen-1-yl) acetate
CID 118556797
methyl 1-acetyloxynaphthalene-2-carboxylate
CID 131865664
(3-sulfanylnaphthalen-1-yl) acetate
CID 152863345
(4-acetyloxy-2,3-dimethylnaphthalen-1-yl) acetate
CID 4077745
[1-[2-acetyloxy-3-(2-trimethylsilylethynyl)naphthalen-1-yl]-3-(2-trimethylsilylethynyl)naphthalen-2-yl] acetate
CID 132522627
anthracen-9-ylmethyl acetate
CID 27876
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451
[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 70031436
3,4-dimethylnaphthalene-2-carboxylic acid
CID 163849681
anthracen-9-yl 2-methylbut-2-enoate
CID 173150522
3-phenyliminobutan-2-one
CID 12823040

Frequently Asked Questions

What is the IUPAC name of [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate?
The IUPAC name of [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate (CID 57333019) is [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate.
What is the SMILES notation for [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate?
The canonical SMILES for [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate is CC(=O)O/C(=N/c1ccccc1)c1cc2ccccc2c(OC(C)=O)c1OC(C)=O.
What is the InChIKey of [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate?
The InChIKey is FLTWJKVNTYFQDC-WCWDXBQESA-N. The full InChI is InChI=1S/C23H19NO6/c1-14(25)28-21-19-12-8-7-9-17(19)13-20(22(21)29-15(2)26)23(30-16(3)27)24-18-10-5-4-6-11-18/h4-13H,1-3H3/b24-23+.
What are the key properties of [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate?
[2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate has a molecular weight of 405.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-acetyloxy-3-(C-acetyloxy-N-phenylcarbonimidoyl)naphthalen-1-yl] acetate is sourced from PubChem (CID 57333019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).