N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C27H28ClFN2O5 — CID 126322864

IUPACN-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)cc1OC
InChIInChI=1S/C27H28ClFN2O5/c1-4-12-35-23-11-10-19(15-24(23)33-3)27(32)31-30-16-18-13-21(28)26(25(14-18)34-5-2)36-17-20-8-6-7-9-22(20)29/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyMXNWRAPOLCDZON-OKCVXOCRSA-N
MW514.98 g/mol
LogP6.02
Rot. Bonds12

About N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126322864) has the molecular formula C27H28ClFN2O5 and a molecular weight of 514.98 g/mol. Its IUPAC name is N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126322864
Molecular FormulaC27H28ClFN2O5
Molecular Weight514.98 g/mol
Exact Mass514.17
IUPAC NameN-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)cc1OC
InChIInChI=1S/C27H28ClFN2O5/c1-4-12-35-23-11-10-19(15-24(23)33-3)27(32)31-30-16-18-13-21(28)26(25(14-18)34-5-2)36-17-20-8-6-7-9-22(20)29/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+
InChIKeyMXNWRAPOLCDZON-OKCVXOCRSA-N
XLogP6.02
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.98
LogP ≤ 56.02
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-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126315479
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323803
N-[(E)-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126322868
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126338900
3,4-diethoxy-N-[(E)-[4-[(2-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]benzamide
CID 126336688
N-[(E)-[3-bromo-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332084
N-[(E)-[3-ethoxy-4-[(2-fluorophenyl)methoxy]-5-iodophenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126330932
N-[(E)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322792
N-[(E)-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126332037
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126324551

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126322864) is N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccccc3F)c(OCC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is MXNWRAPOLCDZON-OKCVXOCRSA-N. The full InChI is InChI=1S/C27H28ClFN2O5/c1-4-12-35-23-11-10-19(15-24(23)33-3)27(32)31-30-16-18-13-21(28)26(25(14-18)34-5-2)36-17-20-8-6-7-9-22(20)29/h6-11,13-16H,4-5,12,17H2,1-3H3,(H,31,32)/b30-16+.
What are the key properties of N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 514.98 g/mol, XLogP of 6.02, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126322864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).