N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide

C19H14ClN3O5 — CID 1041488

IUPACN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(-c2ccc(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
InChIInChI=1S/C19H14ClN3O5/c1-27-18-8-4-13(10-16(18)20)17-9-7-15(28-17)11-21-22-19(24)12-2-5-14(6-3-12)23(25)26/h2-11H,1H3,(H,22,24)
InChIKeyLAAVFQLNRUZITD-UHFFFAOYSA-N
MW399.79 g/mol
LogP4.28
Rot. Bonds6

About N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide

N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide (PubChem CID 1041488) has the molecular formula C19H14ClN3O5 and a molecular weight of 399.79 g/mol. Its IUPAC name is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
PubChem CID1041488
Molecular FormulaC19H14ClN3O5
Molecular Weight399.79 g/mol
Exact Mass399.06
IUPAC NameN-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
SMILESCOc1ccc(-c2ccc(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl
InChIInChI=1S/C19H14ClN3O5/c1-27-18-8-4-13(10-16(18)20)17-9-7-15(28-17)11-21-22-19(24)12-2-5-14(6-3-12)23(25)26/h2-11H,1H3,(H,22,24)
InChIKeyLAAVFQLNRUZITD-UHFFFAOYSA-N
XLogP4.28
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.79
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 2-chloro-4-[5-[(Z)-[(4-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 5430133
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitroaniline
CID 2837615
N-[(Z)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4-propan-2-yloxybenzamide
CID 9215771
N-[(E)-[5-(4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 5333131
N-[(Z)-[5-(2-chlorophenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide
CID 5433274
N-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 94829872
N-[[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883538
N-[(Z)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 6077231
methyl 2-chloro-5-[5-[[(3-nitrobenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3980033
N-[(Z)-[5-(2-chloro-5-nitrophenyl)furan-2-yl]methylideneamino]-3,5-dimethoxybenzamide
CID 6078144
N-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylideneamino]benzamide
CID 50883784
N-[(Z)-[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-2-methoxy-5-nitrobenzamide
CID 126229875

Frequently Asked Questions

What is the IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The IUPAC name of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide (CID 1041488) is N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide.
What is the SMILES notation for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The canonical SMILES for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide is COc1ccc(-c2ccc(C=NNC(=O)c3ccc([N+](=O)[O-])cc3)o2)cc1Cl.
What is the InChIKey of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
The InChIKey is LAAVFQLNRUZITD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClN3O5/c1-27-18-8-4-13(10-16(18)20)17-9-7-15(28-17)11-21-22-19(24)12-2-5-14(6-3-12)23(25)26/h2-11H,1H3,(H,22,24).
What are the key properties of N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide?
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide has a molecular weight of 399.79 g/mol, XLogP of 4.28, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methylideneamino]-4-nitrobenzamide is sourced from PubChem (CID 1041488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).