[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate

C18H18ClNO3 — CID 139855111

IUPAC[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate
SMILESCCON=C(c1ccc(Cl)cc1)c1ccccc1COC(C)=O
InChIInChI=1S/C18H18ClNO3/c1-3-23-20-18(14-8-10-16(19)11-9-14)17-7-5-4-6-15(17)12-22-13(2)21/h4-11H,3,12H2,1-2H3
InChIKeyZIUBYUYPDULZOY-UHFFFAOYSA-N
MW331.80 g/mol
LogP4.19
Rot. Bonds6

About [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate

[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate (PubChem CID 139855111) has the molecular formula C18H18ClNO3 and a molecular weight of 331.80 g/mol. Its IUPAC name is [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate
PubChem CID139855111
Molecular FormulaC18H18ClNO3
Molecular Weight331.80 g/mol
Exact Mass331.10
IUPAC Name[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate
SMILESCCON=C(c1ccc(Cl)cc1)c1ccccc1COC(C)=O
InChIInChI=1S/C18H18ClNO3/c1-3-23-20-18(14-8-10-16(19)11-9-14)17-7-5-4-6-15(17)12-22-13(2)21/h4-11H,3,12H2,1-2H3
InChIKeyZIUBYUYPDULZOY-UHFFFAOYSA-N
XLogP4.19
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-3-[2-[[1-(4-chlorophenyl)ethylideneamino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 154420704
(2-propylphenyl)methyl acetate
CID 18363688
ethyl 3-[2-(4-chlorobenzoyl)anilino]-2-nitroso-3-oxopropanoate
CID 91364815
[2-[(Z)-C-(4-chlorophenyl)-N-hydroxycarbonimidoyl]phenyl]methanol
CID 11482402
2-ethoxyimino-2-[2-(phenoxymethyl)phenyl]acetyl chloride
CID 54129940
2-[2-[C-(4-chlorophenyl)-N-methoxycarbonimidoyl]phenyl]-3-methoxybut-2-enoic acid
CID 173246644
methyl 2-[2-[[[3-[4-(4-chlorophenoxy)phenyl]-3-ethoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-3-methoxyprop-2-enoate
CID 57092395
2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 53394940
(2E)-2-[2-(chloromethyl)phenyl]-2-ethoxyiminoacetic acid
CID 45108226
(3-benzoyl-2-hydroxyphenyl)methyl acetate
CID 141325026
(E)-N-ethoxy-1-phenyl-1-[2-(trifluoromethyl)phenyl]methanimine
CID 88957278
methyl 2-[2-[[[3-(4-chlorophenyl)-3-methoxyiminoprop-1-en-2-yl]amino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 91027398

Frequently Asked Questions

What is the IUPAC name of [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate?
The IUPAC name of [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate (CID 139855111) is [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate.
What is the SMILES notation for [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate?
The canonical SMILES for [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate is CCON=C(c1ccc(Cl)cc1)c1ccccc1COC(C)=O.
What is the InChIKey of [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate?
The InChIKey is ZIUBYUYPDULZOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3/c1-3-23-20-18(14-8-10-16(19)11-9-14)17-7-5-4-6-15(17)12-22-13(2)21/h4-11H,3,12H2,1-2H3.
What are the key properties of [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate?
[2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate has a molecular weight of 331.80 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[C-(4-chlorophenyl)-N-ethoxycarbonimidoyl]phenyl]methyl acetate is sourced from PubChem (CID 139855111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).