N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide

C26H26ClIN2O4 — CID 133169492

IUPACN-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3Cl)c(OCC)c2)cc1
InChIInChI=1S/C26H26ClIN2O4/c1-3-13-33-21-11-9-19(10-12-21)26(31)30-29-16-18-14-23(28)25(24(15-18)32-4-2)34-17-20-7-5-6-8-22(20)27/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,30,31)/b29-16+
InChIKeyNZOQUYCRTKEXMT-MUFRIFMGSA-N
MW592.86 g/mol
LogP6.47
Rot. Bonds11

About N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169492) has the molecular formula C26H26ClIN2O4 and a molecular weight of 592.86 g/mol. Its IUPAC name is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
PubChem CID133169492
Molecular FormulaC26H26ClIN2O4
Molecular Weight592.86 g/mol
Exact Mass592.06
IUPAC NameN-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3Cl)c(OCC)c2)cc1
InChIInChI=1S/C26H26ClIN2O4/c1-3-13-33-21-11-9-19(10-12-21)26(31)30-29-16-18-14-23(28)25(24(15-18)32-4-2)34-17-20-7-5-6-8-22(20)27/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,30,31)/b29-16+
InChIKeyNZOQUYCRTKEXMT-MUFRIFMGSA-N
XLogP6.47
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.86
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126323803
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169477
N-[(E)-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-ethoxybenzamide
CID 17246204
N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-2-methoxybenzamide
CID 126376552
N-[(Z)-(3-ethoxy-5-iodo-4-prop-2-ynoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 92659188
N-[(Z)-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851346
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380130
2-chloro-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126058165
2-[(2-chlorophenyl)methoxy]-N-[(E)-(4-ethoxy-3,5-diiodophenyl)methylideneamino]benzamide
CID 19657270
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126324551
N-[(Z)-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]benzamide
CID 94851526
N-[(Z)-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-ethoxybenzamide
CID 124537190

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide (CID 133169492) is N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccccc3Cl)c(OCC)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is NZOQUYCRTKEXMT-MUFRIFMGSA-N. The full InChI is InChI=1S/C26H26ClIN2O4/c1-3-13-33-21-11-9-19(10-12-21)26(31)30-29-16-18-14-23(28)25(24(15-18)32-4-2)34-17-20-7-5-6-8-22(20)27/h5-12,14-16H,3-4,13,17H2,1-2H3,(H,30,31)/b29-16+.
What are the key properties of N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 592.86 g/mol, XLogP of 6.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).