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

C32H31FN2O5 — CID 126327983

IUPAC3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C32H31FN2O5/c1-3-37-30-18-25(12-16-28(30)40-22-24-10-14-27(33)15-11-24)20-34-35-32(36)26-13-17-29(31(19-26)38-4-2)39-21-23-8-6-5-7-9-23/h5-20H,3-4,21-22H2,1-2H3,(H,35,36)/b34-20+
InChIKeyHMJWIFWJXJXTSP-QXUDOOCXSA-N
MW542.61 g/mol
LogP6.55
Rot. Bonds13

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

3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (PubChem CID 126327983) has the molecular formula C32H31FN2O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.

Molecular Properties

Compound Name3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
PubChem CID126327983
Molecular FormulaC32H31FN2O5
Molecular Weight542.61 g/mol
Exact Mass542.22
IUPAC Name3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide
SMILESCCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)ccc1OCc1ccc(F)cc1
InChIInChI=1S/C32H31FN2O5/c1-3-37-30-18-25(12-16-28(30)40-22-24-10-14-27(33)15-11-24)20-34-35-32(36)26-13-17-29(31(19-26)38-4-2)39-21-23-8-6-5-7-9-23/h5-20H,3-4,21-22H2,1-2H3,(H,35,36)/b34-20+
InChIKeyHMJWIFWJXJXTSP-QXUDOOCXSA-N
XLogP6.55
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.61
LogP ≤ 56.55
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-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 94829935
4-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxybenzamide
CID 126325384
3,4-diethoxy-N-[(E)-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]benzamide
CID 126325507
N-[(E)-[3-bromo-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126331789
N-[(E)-[3-bromo-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126331879
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126273066
N-[(E)-[4-[(3-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126322826
N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 6872882
3-ethoxy-N-[(E)-(3-hydroxyphenyl)methylideneamino]-4-phenylmethoxybenzamide
CID 126320551
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-4-methoxybenzamide
CID 9359209
N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-propoxybenzamide
CID 92659154
N-[(Z)-(3-ethoxy-4-phenylmethoxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 7332800

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The IUPAC name of 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide (CID 126327983) is 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide.
What is the SMILES notation for 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The canonical SMILES for 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is CCOc1cc(/C=N/NC(=O)c2ccc(OCc3ccccc3)c(OCC)c2)ccc1OCc1ccc(F)cc1.
What is the InChIKey of 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
The InChIKey is HMJWIFWJXJXTSP-QXUDOOCXSA-N. The full InChI is InChI=1S/C32H31FN2O5/c1-3-37-30-18-25(12-16-28(30)40-22-24-10-14-27(33)15-11-24)20-34-35-32(36)26-13-17-29(31(19-26)38-4-2)39-21-23-8-6-5-7-9-23/h5-20H,3-4,21-22H2,1-2H3,(H,35,36)/b34-20+.
What are the key properties of 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide?
3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide has a molecular weight of 542.61 g/mol, XLogP of 6.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-N-[(E)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-4-phenylmethoxybenzamide is sourced from PubChem (CID 126327983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).