4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide

C27H22Br2N2O3 — CID 126373594

IUPAC4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H22Br2N2O3/c1-2-33-25-15-18(16-30-31-27(32)20-10-12-22(28)13-11-20)14-24(29)26(25)34-17-21-8-5-7-19-6-3-4-9-23(19)21/h3-16H,2,17H2,1H3,(H,31,32)/b30-16-
InChIKeyUKGJOUXOIBNCHY-UHBFCERESA-N
MW582.29 g/mol
LogP7.11
Rot. Bonds8

About 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide

4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide (PubChem CID 126373594) has the molecular formula C27H22Br2N2O3 and a molecular weight of 582.29 g/mol. Its IUPAC name is 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
PubChem CID126373594
Molecular FormulaC27H22Br2N2O3
Molecular Weight582.29 g/mol
Exact Mass580.00
IUPAC Name4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(Br)c1OCc1cccc2ccccc12
InChIInChI=1S/C27H22Br2N2O3/c1-2-33-25-15-18(16-30-31-27(32)20-10-12-22(28)13-11-20)14-24(29)26(25)34-17-21-8-5-7-19-6-3-4-9-23(19)21/h3-16H,2,17H2,1H3,(H,31,32)/b30-16-
InChIKeyUKGJOUXOIBNCHY-UHBFCERESA-N
XLogP7.11
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.29
LogP ≤ 57.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322899
5-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-7-iodo-1-benzofuran-2-carboxamide
CID 126025290
N-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-5-methylfuran-2-carboxamide
CID 4673051
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
N-[(E)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-methylphenyl)acetamide
CID 126369937
4-bromo-N-[(E)-(3-bromo-5-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 126013966
N'-[[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-N-(4-bromo-2-methylphenyl)oxamide
CID 4097113
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxybenzamide
CID 17246141
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-bromo-5-ethoxyphenyl]methylideneamino]-4-bromobenzamide
CID 126276252
N-[(Z)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(4-bromophenyl)acetamide
CID 19061286
N-[(Z)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148647

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide (CID 126373594) is 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide is CCOc1cc(/C=N\NC(=O)c2ccc(Br)cc2)cc(Br)c1OCc1cccc2ccccc12.
What is the InChIKey of 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is UKGJOUXOIBNCHY-UHBFCERESA-N. The full InChI is InChI=1S/C27H22Br2N2O3/c1-2-33-25-15-18(16-30-31-27(32)20-10-12-22(28)13-11-20)14-24(29)26(25)34-17-21-8-5-7-19-6-3-4-9-23(19)21/h3-16H,2,17H2,1H3,(H,31,32)/b30-16-.
What are the key properties of 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 582.29 g/mol, XLogP of 7.11, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(Z)-[3-bromo-5-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126373594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).