1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

C18H17Cl2N5O3 — CID 118451370

IUPAC1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5O3/c1-10(11-7-12(19)9-13(20)8-11)17(28-21)16-14(5-4-6-15(16)27-3)25-18(26)24(2)22-23-25/h4-9H,21H2,1-3H3/b17-10+
InChIKeyMGXGDROKLRPSSU-LICLKQGHSA-N
MW422.27 g/mol
LogP3.06
Rot. Bonds5

About 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one

1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (PubChem CID 118451370) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.

Molecular Properties

Compound Name1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
PubChem CID118451370
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
SMILESCOc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C18H17Cl2N5O3/c1-10(11-7-12(19)9-13(20)8-11)17(28-21)16-14(5-4-6-15(16)27-3)25-18(26)24(2)22-23-25/h4-9H,21H2,1-3H3/b17-10+
InChIKeyMGXGDROKLRPSSU-LICLKQGHSA-N
XLogP3.06
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

1-[2-[(E)-1-aminooxy-2-(3-chlorophenyl)prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451363
1-[2-[(E)-1-aminooxy-2-(2-methoxyphenyl)prop-1-enyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 118411759
1-[2-[[1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 140694636
1-[2-[(E)-1-aminooxy-2-(5,6,7,8-tetrahydronaphthalen-2-yl)prop-1-enyl]-3-bromophenyl]-4-methyltetrazol-5-one
CID 118451352
1-[2-[(E)-1-aminooxy-2-[4-(trifluoromethyl)phenyl]prop-1-enyl]-3-cyclopropylphenyl]-4-methyltetrazol-5-one
CID 118451367
1-[2-[(E)-1-aminooxy-2-(2,3-dihydro-1H-inden-4-yl)prop-1-enyl]-3-ethylphenyl]-4-methyltetrazol-5-one
CID 118451365
1-[2-[[(Z)-1-(3,5-dichlorophenyl)ethylideneamino]oxymethyl]-3-methylphenyl]-4-methyltetrazol-5-one
CID 172956426
methyl N-[[2-methoxy-6-(4-methyl-5-oxotetrazol-1-yl)phenyl]methoxy]carbamate
CID 130318263
1-[2-[(butan-2-ylideneamino)oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118459478
1-[2-[[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]oxymethyl]-3-methoxyphenyl]-4-methyltetrazol-5-one
CID 118033746
1-[2-[(2,5-dichlorophenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 140803465
1-[2-[(2-chloro-4-hydroxyphenoxy)methyl]-3-(difluoromethoxy)phenyl]-4-methyltetrazol-5-one
CID 126510603

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The IUPAC name of 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one (CID 118451370) is 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one.
What is the SMILES notation for 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The canonical SMILES for 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is COc1cccc(-n2nnn(C)c2=O)c1/C(ON)=C(/C)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
The InChIKey is MGXGDROKLRPSSU-LICLKQGHSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-10(11-7-12(19)9-13(20)8-11)17(28-21)16-14(5-4-6-15(16)27-3)25-18(26)24(2)22-23-25/h4-9H,21H2,1-3H3/b17-10+.
What are the key properties of 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one?
1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one has a molecular weight of 422.27 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-1-aminooxy-2-(3,5-dichlorophenyl)prop-1-enyl]-3-methoxyphenyl]-4-methyltetrazol-5-one is sourced from PubChem (CID 118451370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).