4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde

C20H20F2N2O4 — CID 162359645

IUPAC4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
SMILES[H]/N=C(/c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1)C1(O)CCOCC1
InChIInChI=1S/C20H20F2N2O4/c21-19(22)28-15-3-1-2-14(11-15)24-17-5-4-13(12-25)10-16(17)18(23)20(26)6-8-27-9-7-20/h1-5,10-12,19,23-24,26H,6-9H2/b23-18-
InChIKeyQOSRCXUZFMBGDI-NKFKGCMQSA-N
MW390.39 g/mol
LogP3.75
Rot. Bonds7

About 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde

4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde (PubChem CID 162359645) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde.

Molecular Properties

Compound Name4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
PubChem CID162359645
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde
SMILES[H]/N=C(/c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1)C1(O)CCOCC1
InChIInChI=1S/C20H20F2N2O4/c21-19(22)28-15-3-1-2-14(11-15)24-17-5-4-13(12-25)10-16(17)18(23)20(26)6-8-27-9-7-20/h1-5,10-12,19,23-24,26H,6-9H2/b23-18-
InChIKeyQOSRCXUZFMBGDI-NKFKGCMQSA-N
XLogP3.75
TPSA91.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(4-fluorophenyl) 2-[3-(difluoromethoxy)anilino]-5-formylbenzenecarboximidate
CID 162359503
3-carbonimidiodidoyl-4-[3-(difluoromethoxy)anilino]benzoic acid
CID 162359613
6-[3-(difluoromethoxy)anilino]-5-[(2S)-2-hydroxypropanimidoyl]pyridine-3-carbaldehyde
CID 162359541
6-[3-(difluoromethoxy)anilino]-5-(2-methylpropanimidoyl)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothiolan-3-amine
CID 162359506
3-(2,2-difluoroethanimidoyl)-4-[3-(difluoromethoxy)anilino]-N-(3-methyl-1,1-dioxothietan-3-yl)benzamide
CID 166858508
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(oxan-4-ylmethylamino)pyridine-3-carbaldehyde;N,3-dimethylthietan-3-amine
CID 162359349
4-(3-formylphenoxy)oxane-4-carboxylic acid
CID 87405830
4-[3-(difluoromethoxy)benzenecarboximidoyl]-3-methyl-5-(oxan-4-ylamino)benzaldehyde;N,3-dimethylthiolan-3-amine
CID 162359392
1-[3-(difluoromethoxy)phenyl]-3-(oxan-4-yl)urea
CID 86776784
6-(difluoromethoxy)naphthalene-2-carbaldehyde
CID 118848493
6-[3-(difluoromethoxy)benzenecarboximidoyl]-N-[4-[(1R)-1-hydroxyethyl]oxan-4-yl]-5-(propan-2-ylamino)pyridine-3-carboxamide
CID 162359303
6-[3-(difluoromethoxy)benzenecarboximidoyl]-5-(propan-2-ylamino)pyridine-3-carbaldehyde;N,3-dimethyl-1-oxothietan-3-amine
CID 162359013

Frequently Asked Questions

What is the IUPAC name of 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde?
The IUPAC name of 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde (CID 162359645) is 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde.
What is the SMILES notation for 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde?
The canonical SMILES for 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde is [H]/N=C(/c1cc(C=O)ccc1Nc1cccc(OC(F)F)c1)C1(O)CCOCC1.
What is the InChIKey of 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde?
The InChIKey is QOSRCXUZFMBGDI-NKFKGCMQSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c21-19(22)28-15-3-1-2-14(11-15)24-17-5-4-13(12-25)10-16(17)18(23)20(26)6-8-27-9-7-20/h1-5,10-12,19,23-24,26H,6-9H2/b23-18-.
What are the key properties of 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde?
4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde has a molecular weight of 390.39 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(difluoromethoxy)anilino]-3-(4-hydroxyoxane-4-carboximidoyl)benzaldehyde is sourced from PubChem (CID 162359645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).