N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide

C24H21ClI2N2O3 — CID 133169429

IUPACN-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1
InChIInChI=1S/C24H21ClI2N2O3/c1-2-11-31-20-9-5-18(6-10-20)24(30)29-28-14-17-12-21(26)23(22(27)13-17)32-15-16-3-7-19(25)8-4-16/h3-10,12-14H,2,11,15H2,1H3,(H,29,30)/b28-14+
InChIKeyOGXPCGAPLHMMII-CCVNUDIWSA-N
MW674.70 g/mol
LogP6.68
Rot. Bonds9

About N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide

N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide (PubChem CID 133169429) has the molecular formula C24H21ClI2N2O3 and a molecular weight of 674.70 g/mol. Its IUPAC name is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide
PubChem CID133169429
Molecular FormulaC24H21ClI2N2O3
Molecular Weight674.70 g/mol
Exact Mass673.93
IUPAC NameN-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide
SMILESCCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1
InChIInChI=1S/C24H21ClI2N2O3/c1-2-11-31-20-9-5-18(6-10-20)24(30)29-28-14-17-12-21(26)23(22(27)13-17)32-15-16-3-7-19(25)8-4-16/h3-10,12-14H,2,11,15H2,1H3,(H,29,30)/b28-14+
InChIKeyOGXPCGAPLHMMII-CCVNUDIWSA-N
XLogP6.68
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.70
LogP ≤ 56.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 99945412
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169452
N-[(Z)-[3,5-dibromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxybenzamide
CID 124537178
N-[(Z)-(3,5-diiodo-4-propan-2-yloxyphenyl)methylideneamino]-4-propoxybenzamide
CID 99945386
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126325701
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-propoxybenzamide
CID 133169492
4-[(4-chlorophenyl)methoxy]-N-[(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 3473992
4-[(4-chlorophenoxy)methyl]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]benzamide
CID 42992150
4-butoxy-N-[(E)-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]benzamide
CID 45054795
4-ethoxy-N-[(Z)-(3-iodo-5-methoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 29148846

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide?
The IUPAC name of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide (CID 133169429) is N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide.
What is the SMILES notation for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide?
The canonical SMILES for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide is CCCOc1ccc(C(=O)N/N=C/c2cc(I)c(OCc3ccc(Cl)cc3)c(I)c2)cc1.
What is the InChIKey of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide?
The InChIKey is OGXPCGAPLHMMII-CCVNUDIWSA-N. The full InChI is InChI=1S/C24H21ClI2N2O3/c1-2-11-31-20-9-5-18(6-10-20)24(30)29-28-14-17-12-21(26)23(22(27)13-17)32-15-16-3-7-19(25)8-4-16/h3-10,12-14H,2,11,15H2,1H3,(H,29,30)/b28-14+.
What are the key properties of N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide?
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide has a molecular weight of 674.70 g/mol, XLogP of 6.68, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-propoxybenzamide is sourced from PubChem (CID 133169429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).