N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

C29H24BrFN2O4 — CID 126333322

IUPACN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C29H24BrFN2O4/c1-35-28-16-22(12-14-27(28)36-18-20-7-3-2-4-8-20)29(34)33-32-17-21-11-13-26(24(30)15-21)37-19-23-9-5-6-10-25(23)31/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+
InChIKeyQRHSWWOBMVIDTN-VTNSRFBWSA-N
MW563.42 g/mol
LogP6.52
Rot. Bonds10

About N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide

N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126333322) has the molecular formula C29H24BrFN2O4 and a molecular weight of 563.42 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126333322
Molecular FormulaC29H24BrFN2O4
Molecular Weight563.42 g/mol
Exact Mass562.09
IUPAC NameN-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C29H24BrFN2O4/c1-35-28-16-22(12-14-27(28)36-18-20-7-3-2-4-8-20)29(34)33-32-17-21-11-13-26(24(30)15-21)37-19-23-9-5-6-10-25(23)31/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+
InChIKeyQRHSWWOBMVIDTN-VTNSRFBWSA-N
XLogP6.52
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.42
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-prop-2-enoxybenzamide
CID 126317283
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[(E)-[3-bromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126330028
N-[(E)-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315479
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
N-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 4258578
N-[(Z)-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]pyridine-4-carboxamide
CID 110514772
N-[(E)-[3-bromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126339226
4-[[2-bromo-4-[(E)-[(3-methoxy-4-propoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126322624
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126327115
N-[(E)-[3-chloro-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320496

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126333322) is N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2ccc(OCc3ccccc3F)c(Br)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is QRHSWWOBMVIDTN-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H24BrFN2O4/c1-35-28-16-22(12-14-27(28)36-18-20-7-3-2-4-8-20)29(34)33-32-17-21-11-13-26(24(30)15-21)37-19-23-9-5-6-10-25(23)31/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+.
What are the key properties of N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 563.42 g/mol, XLogP of 6.52, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126333322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).