N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

C31H28Cl2N2O5 — CID 126318501

IUPACN-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H28Cl2N2O5/c1-3-38-28-17-24(11-14-27(28)39-19-21-7-5-4-6-8-21)31(36)35-34-18-23-15-26(33)30(29(16-23)37-2)40-20-22-9-12-25(32)13-10-22/h4-18H,3,19-20H2,1-2H3,(H,35,36)/b34-18+
InChIKeyKQAGDERNNWLTBM-FABQOPTDSA-N
MW579.48 g/mol
LogP7.32
Rot. Bonds12

About N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide

N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (PubChem CID 126318501) has the molecular formula C31H28Cl2N2O5 and a molecular weight of 579.48 g/mol. Its IUPAC name is N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
PubChem CID126318501
Molecular FormulaC31H28Cl2N2O5
Molecular Weight579.48 g/mol
Exact Mass578.14
IUPAC NameN-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
SMILESCCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)ccc1OCc1ccccc1
InChIInChI=1S/C31H28Cl2N2O5/c1-3-38-28-17-24(11-14-27(28)39-19-21-7-5-4-6-8-21)31(36)35-34-18-23-15-26(33)30(29(16-23)37-2)40-20-22-9-12-25(32)13-10-22/h4-18H,3,19-20H2,1-2H3,(H,35,36)/b34-18+
InChIKeyKQAGDERNNWLTBM-FABQOPTDSA-N
XLogP7.32
TPSA78.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.48
LogP ≤ 57.32
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-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126337761
N-[(E)-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126322325
N-[(E)-[3-chloro-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126320266
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126329308
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126331394
N-[(E)-[3-chloro-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-3,4-diethoxybenzamide
CID 126330929
N-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 3856625
N-[(E)-(3,5-dichloro-4-hydroxyphenyl)methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 137068230
N-[(E)-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328953
N-[(E)-(3-chloro-4-phenylmethoxyphenyl)methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126316989
N-[(E)-[3-bromo-4-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide
CID 126308626

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide (CID 126318501) is N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is CCOc1cc(C(=O)N/N=C/c2cc(Cl)c(OCc3ccc(Cl)cc3)c(OC)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
The InChIKey is KQAGDERNNWLTBM-FABQOPTDSA-N. The full InChI is InChI=1S/C31H28Cl2N2O5/c1-3-38-28-17-24(11-14-27(28)39-19-21-7-5-4-6-8-21)31(36)35-34-18-23-15-26(33)30(29(16-23)37-2)40-20-22-9-12-25(32)13-10-22/h4-18H,3,19-20H2,1-2H3,(H,35,36)/b34-18+.
What are the key properties of N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide?
N-[(E)-[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide has a molecular weight of 579.48 g/mol, XLogP of 7.32, 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-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-ethoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126318501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).