ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate

C19H16Cl2N4O4 — CID 1414830

IUPACethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate
SMILESCCOC(=O)COn1c(NN=Cc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H16Cl2N4O4/c1-2-28-17(26)11-29-25-18(27)13-5-3-4-6-16(13)23-19(25)24-22-10-12-7-8-14(20)15(21)9-12/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyHCEKMONOIHDAND-UHFFFAOYSA-N
MW435.27 g/mol
LogP3.14
Rot. Bonds7

About ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate

ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate (PubChem CID 1414830) has the molecular formula C19H16Cl2N4O4 and a molecular weight of 435.27 g/mol. Its IUPAC name is ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate
PubChem CID1414830
Molecular FormulaC19H16Cl2N4O4
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Nameethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate
SMILESCCOC(=O)COn1c(NN=Cc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O
InChIInChI=1S/C19H16Cl2N4O4/c1-2-28-17(26)11-29-25-18(27)13-5-3-4-6-16(13)23-19(25)24-22-10-12-7-8-14(20)15(21)9-12/h3-10H,2,11H2,1H3,(H,23,24)
InChIKeyHCEKMONOIHDAND-UHFFFAOYSA-N
XLogP3.14
TPSA94.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-3-phenylquinazolin-4-one
CID 3640022
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-2-(2-methyl-4-oxoquinazolin-3-yl)oxyacetamide
CID 136808328
2-[(2E)-2-[(4-bromophenyl)methylidene]hydrazinyl]-3-methoxyquinazolin-4-one
CID 6863123
ethyl 2-[2-(3,5-dimethylpyrazol-1-yl)-4-oxoquinazolin-3-yl]oxyacetate
CID 3797771
3-ethyl-2-[(2E)-2-[(4-hydroxy-3,5-dimethylphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 135729407
ethyl N-[(E)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 6861622
ethyl N-[(Z)-(3,4-dichlorophenyl)methylideneamino]carbamate
CID 5399198
3-hydroxy-2-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]quinazolin-4-one
CID 6868596
2-[(2E)-2-[(5-chloro-2-hydroxyphenyl)methylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 135729404
ethyl 2-[2-chloro-4-[[2-(4-methoxy-1-benzofuran-2-yl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126295637
ethyl 2-[2-chloro-4-[[2-(4-ethoxy-2-methyl-5-propan-2-ylphenyl)-4-oxoquinazolin-3-yl]iminomethyl]phenoxy]acetate
CID 126307852
2-[(2E)-2-benzylidenehydrazinyl]-3-(2-methylphenyl)quinazolin-4-one
CID 24874427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate?
The IUPAC name of ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate (CID 1414830) is ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate?
The canonical SMILES for ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate is CCOC(=O)COn1c(NN=Cc2ccc(Cl)c(Cl)c2)nc2ccccc2c1=O.
What is the InChIKey of ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate?
The InChIKey is HCEKMONOIHDAND-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O4/c1-2-28-17(26)11-29-25-18(27)13-5-3-4-6-16(13)23-19(25)24-22-10-12-7-8-14(20)15(21)9-12/h3-10H,2,11H2,1H3,(H,23,24).
What are the key properties of ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate?
ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate has a molecular weight of 435.27 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-[(3,4-dichlorophenyl)methylidene]hydrazinyl]-4-oxoquinazolin-3-yl]oxyacetate is sourced from PubChem (CID 1414830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).