1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine

C33H42Cl2N4O4 — CID 172985156

IUPAC1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine
SMILESC.CC(=O)c1ccccc1Cl.CCO.COc1cccc(N/N=C(\C)c2ccccc2Cl)c1.COc1cccc(NN)c1
InChIInChI=1S/C15H15ClN2O.C8H7ClO.C7H10N2O.C2H6O.CH4/c1-11(14-8-3-4-9-15(14)16)17-18-12-6-5-7-13(10-12)19-2;1-6(10)7-4-2-3-5-8(7)9;1-10-7-4-2-3-6(5-7)9-8;1-2-3;/h3-10,18H,1-2H3;2-5H,1H3;2-5,9H,8H2,1H3;3H,2H2,1H3;1H4/b17-11+;;;;
InChIKeyXNBMCLSVLGNZHG-AMAREMMUSA-N
MW629.63 g/mol
LogP8.34
Rot. Bonds7

About 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine

1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine (PubChem CID 172985156) has the molecular formula C33H42Cl2N4O4 and a molecular weight of 629.63 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine
PubChem CID172985156
Molecular FormulaC33H42Cl2N4O4
Molecular Weight629.63 g/mol
Exact Mass628.26
IUPAC Name1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine
SMILESC.CC(=O)c1ccccc1Cl.CCO.COc1cccc(N/N=C(\C)c2ccccc2Cl)c1.COc1cccc(NN)c1
InChIInChI=1S/C15H15ClN2O.C8H7ClO.C7H10N2O.C2H6O.CH4/c1-11(14-8-3-4-9-15(14)16)17-18-12-6-5-7-13(10-12)19-2;1-6(10)7-4-2-3-5-8(7)9;1-10-7-4-2-3-6(5-7)9-8;1-2-3;/h3-10,18H,1-2H3;2-5H,1H3;2-5,9H,8H2,1H3;3H,2H2,1H3;1H4/b17-11+;;;;
InChIKeyXNBMCLSVLGNZHG-AMAREMMUSA-N
XLogP8.34
TPSA118.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.63
LogP ≤ 58.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine?
The IUPAC name of 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine (CID 172985156) is 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine.
What is the SMILES notation for 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine?
The canonical SMILES for 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine is C.CC(=O)c1ccccc1Cl.CCO.COc1cccc(N/N=C(\C)c2ccccc2Cl)c1.COc1cccc(NN)c1.
What is the InChIKey of 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine?
The InChIKey is XNBMCLSVLGNZHG-AMAREMMUSA-N. The full InChI is InChI=1S/C15H15ClN2O.C8H7ClO.C7H10N2O.C2H6O.CH4/c1-11(14-8-3-4-9-15(14)16)17-18-12-6-5-7-13(10-12)19-2;1-6(10)7-4-2-3-5-8(7)9;1-10-7-4-2-3-6(5-7)9-8;1-2-3;/h3-10,18H,1-2H3;2-5H,1H3;2-5,9H,8H2,1H3;3H,2H2,1H3;1H4/b17-11+;;;;.
What are the key properties of 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine?
1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine has a molecular weight of 629.63 g/mol, XLogP of 8.34, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethanone;N-[(E)-1-(2-chlorophenyl)ethylideneamino]-3-methoxyaniline;ethanol;methane;(3-methoxyphenyl)hydrazine is sourced from PubChem (CID 172985156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).