N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C30H26BrClN2O4 — CID 126308626

IUPACN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H26BrClN2O4/c1-2-36-29-17-24(11-15-28(29)38-19-21-6-4-3-5-7-21)30(35)34-33-18-23-10-14-27(26(31)16-23)37-20-22-8-12-25(32)13-9-22/h3-18H,2,19-20H2,1H3,(H,34,35)/b33-18+
InChIKeyIWFIZPYPMNPIEW-DPNNOFEESA-N
MW593.91 g/mol
LogP7.42
Rot. Bonds11

About N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126308626) has the molecular formula C30H26BrClN2O4 and a molecular weight of 593.91 g/mol. Its IUPAC name is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126308626
Molecular FormulaC30H26BrClN2O4
Molecular Weight593.91 g/mol
Exact Mass592.08
IUPAC NameN-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)ccc1OCc1ccccc1
InChIInChI=1S/C30H26BrClN2O4/c1-2-36-29-17-24(11-15-28(29)38-19-21-6-4-3-5-7-21)30(35)34-33-18-23-10-14-27(26(31)16-23)37-20-22-8-12-25(32)13-9-22/h3-18H,2,19-20H2,1H3,(H,34,35)/b33-18+
InChIKeyIWFIZPYPMNPIEW-DPNNOFEESA-N
XLogP7.42
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.91
LogP ≤ 57.42
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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126319422
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126331879
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[(E)-(3,5-dibromo-4-phenylmethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126319894
N-[(E)-(3-bromo-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 17246135
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126323347
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(E)-(3-bromo-4-ethoxyphenyl)methylideneamino]-2-phenylmethoxybenzamide
CID 19657755
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
CID 126327983
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126318501
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126308626) is N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2ccc(OCc3ccc(Cl)cc3)c(Br)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is IWFIZPYPMNPIEW-DPNNOFEESA-N. The full InChI is InChI=1S/C30H26BrClN2O4/c1-2-36-29-17-24(11-15-28(29)38-19-21-6-4-3-5-7-21)30(35)34-33-18-23-10-14-27(26(31)16-23)37-20-22-8-12-25(32)13-9-22/h3-18H,2,19-20H2,1H3,(H,34,35)/b33-18+.
What are the key properties of N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 593.91 g/mol, XLogP of 7.42, 11 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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126308626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).