[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate

C30H26N2O6 — CID 1381563

IUPAC[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/c2cccc3c(/N=C/c4ccc(OC(C)=O)c(OC)c4)cccc23)ccc1OC(C)=O
InChIInChI=1S/C30H26N2O6/c1-19(33)37-27-13-11-21(15-29(27)35-3)17-31-25-9-5-8-24-23(25)7-6-10-26(24)32-18-22-12-14-28(38-20(2)34)30(16-22)36-4/h5-18H,1-4H3/b31-17+,32-18+
InChIKeyNNZSSZGUDGAAHS-LTTYKRRRSA-N
MW510.55 g/mol
LogP6.21
Rot. Bonds8

About [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate

[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate (PubChem CID 1381563) has the molecular formula C30H26N2O6 and a molecular weight of 510.55 g/mol. Its IUPAC name is [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
PubChem CID1381563
Molecular FormulaC30H26N2O6
Molecular Weight510.55 g/mol
Exact Mass510.18
IUPAC Name[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(/C=N/c2cccc3c(/N=C/c4ccc(OC(C)=O)c(OC)c4)cccc23)ccc1OC(C)=O
InChIInChI=1S/C30H26N2O6/c1-19(33)37-27-13-11-21(15-29(27)35-3)17-31-25-9-5-8-24-23(25)7-6-10-26(24)32-18-22-12-14-28(38-20(2)34)30(16-22)36-4/h5-18H,1-4H3/b31-17+,32-18+
InChIKeyNNZSSZGUDGAAHS-LTTYKRRRSA-N
XLogP6.21
TPSA95.78 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.55
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-(hydroxyiminomethyl)-2-methoxyphenyl] acetate
CID 4619738
[4-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 4521869
[4-[(Z)-(1,3-dioxobenzo[de]isoquinolin-2-yl)iminomethyl]-2-methoxyphenyl] acetate
CID 8979943
[4-[(E,3E)-3-hydroxyiminoprop-1-enyl]-2-methoxyphenyl] acetate
CID 14578558
[4-[[(3-chlorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] acetate
CID 715847
methyl 4-[(3-acetyloxy-4-methoxyphenyl)methylideneamino]benzoate
CID 625171
[2-methoxy-4-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] acetate
CID 932190
[2-methoxy-4-[(Z)-[(Z)-(2-oxo-1,2-diphenylethylidene)hydrazinylidene]methyl]phenyl] acetate
CID 8972472
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041
[2-methoxy-4-(2-nitroprop-1-enyl)phenyl] acetate
CID 4223737
[4-[(2-chlorophenyl)iminomethyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 7179994
[2-methoxy-4-[[(4-phenylbenzoyl)hydrazinylidene]methyl]phenyl] acetate
CID 1008575

Frequently Asked Questions

What is the IUPAC name of [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate (CID 1381563) is [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate is COc1cc(/C=N/c2cccc3c(/N=C/c4ccc(OC(C)=O)c(OC)c4)cccc23)ccc1OC(C)=O.
What is the InChIKey of [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
The InChIKey is NNZSSZGUDGAAHS-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H26N2O6/c1-19(33)37-27-13-11-21(15-29(27)35-3)17-31-25-9-5-8-24-23(25)7-6-10-26(24)32-18-22-12-14-28(38-20(2)34)30(16-22)36-4/h5-18H,1-4H3/b31-17+,32-18+.
What are the key properties of [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate?
[4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate has a molecular weight of 510.55 g/mol, XLogP of 6.21, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[5-[(4-acetyloxy-3-methoxyphenyl)methylideneamino]naphthalen-1-yl]iminomethyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 1381563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).