N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide

C23H20BrClN2O2 — CID 4160765

IUPACN-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1
InChIInChI=1S/C23H20BrClN2O2/c1-2-22(28)27-19-9-7-18(8-10-19)26-14-17-12-15(13-20(24)23(17)29)11-16-5-3-4-6-21(16)25/h3-10,12-14,29H,2,11H2,1H3,(H,27,28)/b26-14+
InChIKeyXMSYNZDKJKDZNA-VULFUBBASA-N
MW471.78 g/mol
LogP6.50
Rot. Bonds6

About N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide

N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide (PubChem CID 4160765) has the molecular formula C23H20BrClN2O2 and a molecular weight of 471.78 g/mol. Its IUPAC name is N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide.

Molecular Properties

Compound NameN-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide
PubChem CID4160765
Molecular FormulaC23H20BrClN2O2
Molecular Weight471.78 g/mol
Exact Mass470.04
IUPAC NameN-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide
SMILESCCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1
InChIInChI=1S/C23H20BrClN2O2/c1-2-22(28)27-19-9-7-18(8-10-19)26-14-17-12-15(13-20(24)23(17)29)11-16-5-3-4-6-21(16)25/h3-10,12-14,29H,2,11H2,1H3,(H,27,28)/b26-14+
InChIKeyXMSYNZDKJKDZNA-VULFUBBASA-N
XLogP6.50
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.78
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(5-bromo-3-chloro-2-hydroxyphenyl)methylideneamino]phenyl]propanamide
CID 4054098
N-[3-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]furan-2-carboxamide
CID 5130558
N-[3-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]-2,4-dichlorobenzamide
CID 135901021
N-[4-[(5-benzyl-2-hydroxyphenyl)methylideneamino]phenyl]propanamide
CID 3328322
N-[3-[(5-benzyl-3-bromo-2-hydroxyphenyl)methylideneamino]-4-chlorophenyl]butanamide
CID 4508385
N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-2-methoxyphenyl]-1-benzofuran-2-carboxamide
CID 4063917
N-[4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]phenyl]propanamide
CID 5098400
N-[4-[(3-bromo-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]butanamide
CID 3424638
N-[4-[[2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]phenyl]propanamide
CID 4660053
4-benzyl-2-bromo-6-[(4-methylphenyl)iminomethyl]phenol
CID 3961983
2-[[3-(1,3-benzoxazol-2-yl)-4-hydroxyphenyl]iminomethyl]-6-bromo-4-[(2-chlorophenyl)methyl]phenol
CID 135573868
5-[[3-chloro-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]-1,3-dihydrobenzimidazol-2-one
CID 3367864

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide?
The IUPAC name of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide (CID 4160765) is N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide.
What is the SMILES notation for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide?
The canonical SMILES for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide is CCC(=O)Nc1ccc(/N=C/c2cc(Cc3ccccc3Cl)cc(Br)c2O)cc1.
What is the InChIKey of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide?
The InChIKey is XMSYNZDKJKDZNA-VULFUBBASA-N. The full InChI is InChI=1S/C23H20BrClN2O2/c1-2-22(28)27-19-9-7-18(8-10-19)26-14-17-12-15(13-20(24)23(17)29)11-16-5-3-4-6-21(16)25/h3-10,12-14,29H,2,11H2,1H3,(H,27,28)/b26-14+.
What are the key properties of N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide?
N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide has a molecular weight of 471.78 g/mol, XLogP of 6.50, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-bromo-5-[(2-chlorophenyl)methyl]-2-hydroxyphenyl]methylideneamino]phenyl]propanamide is sourced from PubChem (CID 4160765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).