methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

C18H16ClN3O7 — CID 3946078

IUPACmethyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H16ClN3O7/c1-27-15-8-11(7-14(19)17(15)29-10-16(23)28-2)9-20-21-18(24)12-3-5-13(6-4-12)22(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyMVCQSUNFBKNUTB-UHFFFAOYSA-N
MW421.79 g/mol
LogP2.57
Rot. Bonds8

About methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate

methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 3946078) has the molecular formula C18H16ClN3O7 and a molecular weight of 421.79 g/mol. Its IUPAC name is methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
PubChem CID3946078
Molecular FormulaC18H16ClN3O7
Molecular Weight421.79 g/mol
Exact Mass421.07
IUPAC Namemethyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate
SMILESCOC(=O)COc1c(Cl)cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC
InChIInChI=1S/C18H16ClN3O7/c1-27-15-8-11(7-14(19)17(15)29-10-16(23)28-2)9-20-21-18(24)12-3-5-13(6-4-12)22(25)26/h3-9H,10H2,1-2H3,(H,21,24)
InChIKeyMVCQSUNFBKNUTB-UHFFFAOYSA-N
XLogP2.57
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.79
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-chloro-5-methoxy-4-[2-(2-methoxyanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126382340
N-[(E)-[3-chloro-4-[2-(2-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126255697
N-[(E)-[3-chloro-5-methoxy-4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126269814
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]pyridine-4-carboxamide
CID 56727043
2-[2-chloro-4-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]acetic acid
CID 126201965
N-[(E)-[3-chloro-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126329588
N-[(E)-[3-chloro-5-ethoxy-4-[2-(4-fluoroanilino)-2-oxoethoxy]phenyl]methylideneamino]-4-nitrobenzamide
CID 126366921
N-[(E)-[3-chloro-4-[2-(4-chloroanilino)-2-oxoethoxy]-5-methoxyphenyl]methylideneamino]-3-nitrobenzamide
CID 126278176
N-[(E)-[3-chloro-4-[2-(3-chloro-4-methylanilino)-2-oxoethoxy]-5-ethoxyphenyl]methylideneamino]-4-nitrobenzamide
CID 126266144
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126271574
N-[(E)-[3-chloro-4-(2,4-dinitrophenoxy)-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126319671

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate (CID 3946078) is methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is COC(=O)COc1c(Cl)cc(C=NNC(=O)c2ccc([N+](=O)[O-])cc2)cc1OC.
What is the InChIKey of methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is MVCQSUNFBKNUTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O7/c1-27-15-8-11(7-14(19)17(15)29-10-16(23)28-2)9-20-21-18(24)12-3-5-13(6-4-12)22(25)26/h3-9H,10H2,1-2H3,(H,21,24).
What are the key properties of methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate?
methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 421.79 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-chloro-6-methoxy-4-[[(4-nitrobenzoyl)hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 3946078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).