4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide

C21H19ClN2O4 — CID 17385518

IUPAC4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-3-10-27-17-7-4-14(5-8-17)21(26)24-23-12-15-13-28-19-9-6-16(22)11-18(19)20(15)25/h4-9,11-13H,2-3,10H2,1H3,(H,24,26)/b23-12+
InChIKeyXHIGNDGHJYMLDA-FSJBWODESA-N
MW398.85 g/mol
LogP4.39
Rot. Bonds7

About 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide

4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide (PubChem CID 17385518) has the molecular formula C21H19ClN2O4 and a molecular weight of 398.85 g/mol. Its IUPAC name is 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
PubChem CID17385518
Molecular FormulaC21H19ClN2O4
Molecular Weight398.85 g/mol
Exact Mass398.10
IUPAC Name4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide
SMILESCCCCOc1ccc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1
InChIInChI=1S/C21H19ClN2O4/c1-2-3-10-27-17-7-4-14(5-8-17)21(26)24-23-12-15-13-28-19-9-6-16(22)11-18(19)20(15)25/h4-9,11-13H,2-3,10H2,1H3,(H,24,26)/b23-12+
InChIKeyXHIGNDGHJYMLDA-FSJBWODESA-N
XLogP4.39
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.85
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[(Z)-(6-chloro-4-oxochromen-3-yl)methylideneamino]pyridine-4-carboxamide
CID 6256828
N-[(Z)-(4-oxochromen-3-yl)methylideneamino]-3-propoxybenzamide
CID 26871479
[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]urea
CID 6887527
2-amino-N-[(6-chloro-4-oxochromen-3-yl)methylideneamino]-3-methylbutanamide
CID 4585020
3,4-dichloro-N-[2-[2-[(6-chloro-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3278227
4-[(4-methylphenyl)methoxy]-N-[(4-oxochromen-3-yl)methylideneamino]benzamide
CID 91944841
4-chloro-N-[(5-chloro-2-octoxyphenyl)methylideneamino]benzamide
CID 3312356
N-[(E)-(4-butoxyphenyl)methylideneamino]-4-[(2,4-dichlorophenyl)methoxy]benzamide
CID 51061552
N-[(E)-(5-chloro-2-prop-2-enoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 133169698
4-butoxy-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 136762755
N-[(E)-(3-butoxyphenyl)methylideneamino]-4-chlorobenzamide
CID 110340461
N-[(E)-(5-chloro-2-ethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246115

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide?
The IUPAC name of 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide (CID 17385518) is 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide.
What is the SMILES notation for 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide?
The canonical SMILES for 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide is CCCCOc1ccc(C(=O)N/N=C/c2coc3ccc(Cl)cc3c2=O)cc1.
What is the InChIKey of 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide?
The InChIKey is XHIGNDGHJYMLDA-FSJBWODESA-N. The full InChI is InChI=1S/C21H19ClN2O4/c1-2-3-10-27-17-7-4-14(5-8-17)21(26)24-23-12-15-13-28-19-9-6-16(22)11-18(19)20(15)25/h4-9,11-13H,2-3,10H2,1H3,(H,24,26)/b23-12+.
What are the key properties of 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide?
4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide has a molecular weight of 398.85 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-[(E)-(6-chloro-4-oxochromen-3-yl)methylideneamino]benzamide is sourced from PubChem (CID 17385518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).