N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

C25H24BrFN2O5 — CID 126332037

IUPACN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)ccc1OC
InChIInChI=1S/C25H24BrFN2O5/c1-4-33-22-13-17(9-10-21(22)31-2)25(30)29-28-14-16-11-19(26)24(23(12-16)32-3)34-15-18-7-5-6-8-20(18)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b28-14+
InChIKeyCIQIKXVSMHCSNY-CCVNUDIWSA-N
MW531.38 g/mol
LogP5.35
Rot. Bonds10

About N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (PubChem CID 126332037) has the molecular formula C25H24BrFN2O5 and a molecular weight of 531.38 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
PubChem CID126332037
Molecular FormulaC25H24BrFN2O5
Molecular Weight531.38 g/mol
Exact Mass530.09
IUPAC NameN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)ccc1OC
InChIInChI=1S/C25H24BrFN2O5/c1-4-33-22-13-17(9-10-21(22)31-2)25(30)29-28-14-16-11-19(26)24(23(12-16)32-3)34-15-18-7-5-6-8-20(18)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b28-14+
InChIKeyCIQIKXVSMHCSNY-CCVNUDIWSA-N
XLogP5.35
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.38
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126308931
3-ethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126326419
N-[(E)-[3,5-dibromo-2-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126307522
N-[(E)-[3-bromo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322899
N-[(E)-(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126320857
N-[(Z)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxynaphthalene-2-carboxamide
CID 126377844
N-[(Z)-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3,4-dimethoxybenzamide
CID 92851172
N-[(E)-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126312478
4-[[2-bromo-4-[(E)-[(3,4-diethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126327206

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide (CID 126332037) is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Br)c(OCc3ccccc3F)c(OC)c2)ccc1OC.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
The InChIKey is CIQIKXVSMHCSNY-CCVNUDIWSA-N. The full InChI is InChI=1S/C25H24BrFN2O5/c1-4-33-22-13-17(9-10-21(22)31-2)25(30)29-28-14-16-11-19(26)24(23(12-16)32-3)34-15-18-7-5-6-8-20(18)27/h5-14H,4,15H2,1-3H3,(H,29,30)/b28-14+.
What are the key properties of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide?
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide has a molecular weight of 531.38 g/mol, XLogP of 5.35, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide is sourced from PubChem (CID 126332037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).