N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide

C26H26ClFN2O5 — CID 126338900

IUPACN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H26ClFN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h5-10,12-15H,4,11,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyLYMNZCUSYARSNT-WKULSOCRSA-N
MW500.95 g/mol
LogP5.63
Rot. Bonds11

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

N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (PubChem CID 126338900) has the molecular formula C26H26ClFN2O5 and a molecular weight of 500.95 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
PubChem CID126338900
Molecular FormulaC26H26ClFN2O5
Molecular Weight500.95 g/mol
Exact Mass500.15
IUPAC NameN-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C26H26ClFN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h5-10,12-15H,4,11,16H2,1-3H3,(H,30,31)/b29-15+
InChIKeyLYMNZCUSYARSNT-WKULSOCRSA-N
XLogP5.63
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.95
LogP ≤ 55.63
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)-[3,5-dichloro-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322792
N-[(E)-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341960
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126343051
4-[[2-chloro-4-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126323005
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126341638
N-[(E)-[3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126322599
N-[(E)-(3-chloro-5-methoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-prop-2-enoxybenzamide
CID 126317717
N-[(E)-[3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126322864
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(Z)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]acetamide
CID 94829844

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide (CID 126338900) is N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(F)cc3)c(OC)c2)cc1OC.
What is the InChIKey of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
The InChIKey is LYMNZCUSYARSNT-WKULSOCRSA-N. The full InChI is InChI=1S/C26H26ClFN2O5/c1-4-11-34-22-10-7-19(14-23(22)32-2)26(31)30-29-15-18-12-21(27)25(24(13-18)33-3)35-16-17-5-8-20(28)9-6-17/h5-10,12-15H,4,11,16H2,1-3H3,(H,30,31)/b29-15+.
What are the key properties of N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide?
N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide has a molecular weight of 500.95 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-propoxybenzamide is sourced from PubChem (CID 126338900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).