2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one

C21H22F2N4O2 — CID 8984479

IUPAC2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(N/N=C(/C)c2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22F2N4O2/c1-3-29-12-6-11-27-20(28)16-7-4-5-8-19(16)24-21(27)26-25-14(2)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,26)/b25-14-
InChIKeyRGAIJMMVXRWYHU-QFEZKATASA-N
MW400.43 g/mol
LogP3.94
Rot. Bonds8

About 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one

2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one (PubChem CID 8984479) has the molecular formula C21H22F2N4O2 and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one
PubChem CID8984479
Molecular FormulaC21H22F2N4O2
Molecular Weight400.43 g/mol
Exact Mass400.17
IUPAC Name2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one
SMILESCCOCCCn1c(N/N=C(/C)c2ccc(F)c(F)c2)nc2ccccc2c1=O
InChIInChI=1S/C21H22F2N4O2/c1-3-29-12-6-11-27-20(28)16-7-4-5-8-19(16)24-21(27)26-25-14(2)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,26)/b25-14-
InChIKeyRGAIJMMVXRWYHU-QFEZKATASA-N
XLogP3.94
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[(2Z)-2-[1-(4-chlorophenyl)ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983439
2-[(2Z)-2-[1-[4-(dimethylamino)phenyl]ethylidene]hydrazinyl]-3-(3-propan-2-yloxypropyl)quinazolin-4-one
CID 8984147
3-(3-methoxypropyl)-2-[(2Z)-2-[1-(2,4,6-trimethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 9299763
3-ethyl-2-[(2Z)-2-[1-(4-ethylphenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983747
3-(3-propan-2-yloxypropyl)-2-[(2Z)-2-(1-thiophen-2-ylethylidene)hydrazinyl]quinazolin-4-one
CID 8984080
2-[(2Z)-2-[1-(2-methoxy-5-methylphenyl)ethylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 9299851
3-ethyl-2-[(2Z)-2-[1-[4-methoxy-3-(methoxymethyl)phenyl]ethylidene]hydrazinyl]quinazolin-4-one
CID 8983966
2-[(2Z)-2-[1-[3-(difluoromethoxy)phenyl]ethylidene]hydrazinyl]-3-ethylquinazolin-4-one
CID 8983820
3-ethyl-2-[(2Z)-2-[1-(3-nitrophenyl)ethylidene]hydrazinyl]quinazolin-4-one
CID 8983492
3-(3-methoxypropyl)-2-[2-(4-phenylcyclohexylidene)hydrazinyl]quinazolin-4-one
CID 9299535
2-[(2,4-difluorophenyl)methylsulfanyl]-3-(3-ethoxypropyl)quinazolin-4-one
CID 51365613
2-[(2E)-2-[1-(2-hydroxy-5-methylphenyl)propylidene]hydrazinyl]-3-(3-methoxypropyl)quinazolin-4-one
CID 135839960

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The IUPAC name of 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one (CID 8984479) is 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one.
What is the SMILES notation for 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The canonical SMILES for 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one is CCOCCCn1c(N/N=C(/C)c2ccc(F)c(F)c2)nc2ccccc2c1=O.
What is the InChIKey of 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one?
The InChIKey is RGAIJMMVXRWYHU-QFEZKATASA-N. The full InChI is InChI=1S/C21H22F2N4O2/c1-3-29-12-6-11-27-20(28)16-7-4-5-8-19(16)24-21(27)26-25-14(2)15-9-10-17(22)18(23)13-15/h4-5,7-10,13H,3,6,11-12H2,1-2H3,(H,24,26)/b25-14-.
What are the key properties of 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one?
2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one has a molecular weight of 400.43 g/mol, XLogP of 3.94, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[1-(3,4-difluorophenyl)ethylidene]hydrazinyl]-3-(3-ethoxypropyl)quinazolin-4-one is sourced from PubChem (CID 8984479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).