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

C29H24ClFN2O4 — CID 126324453

IUPACN-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C29H24ClFN2O4/c1-35-28-16-22(10-12-27(28)37-18-20-6-3-2-4-7-20)29(34)33-32-17-23-15-24(30)11-13-26(23)36-19-21-8-5-9-25(31)14-21/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+
InChIKeyUTBIKIIEAVMEQP-VTNSRFBWSA-N
MW518.97 g/mol
LogP6.41
Rot. Bonds10

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

N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (PubChem CID 126324453) has the molecular formula C29H24ClFN2O4 and a molecular weight of 518.97 g/mol. Its IUPAC name is N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.

Molecular Properties

Compound NameN-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
PubChem CID126324453
Molecular FormulaC29H24ClFN2O4
Molecular Weight518.97 g/mol
Exact Mass518.14
IUPAC NameN-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
SMILESCOc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(F)c2)ccc1OCc1ccccc1
InChIInChI=1S/C29H24ClFN2O4/c1-35-28-16-22(10-12-27(28)37-18-20-6-3-2-4-7-20)29(34)33-32-17-23-15-24(30)11-13-26(23)36-19-21-8-5-9-25(31)14-21/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+
InChIKeyUTBIKIIEAVMEQP-VTNSRFBWSA-N
XLogP6.41
TPSA69.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.97
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[[4-chloro-2-[(E)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126332446
N-[(E)-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126317605
N-[(E)-[5-chloro-2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-methoxybenzamide
CID 126326004
N-[(E)-[5-chloro-2-[2-(3-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126331011
3,4-dimethoxy-N-[(2-phenylmethoxyphenyl)methylideneamino]benzamide
CID 4923315
N-[(E)-[2-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-3,4-dimethoxybenzamide
CID 126338184
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-3,5-dimethoxybenzamide
CID 3913512
N-[(Z)-(5-chloro-2-ethoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 126110168
3-chloro-N-[(Z)-[2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126058826
N-[(Z)-(5-chloro-2-phenylmethoxyphenyl)methylideneamino]-4-ethoxybenzamide
CID 29148787
N-[(E)-[3,5-dichloro-4-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126333116
N-[(E)-[3-chloro-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide
CID 126328524

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The IUPAC name of N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide (CID 126324453) is N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide.
What is the SMILES notation for N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The canonical SMILES for N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is COc1cc(C(=O)N/N=C/c2cc(Cl)ccc2OCc2cccc(F)c2)ccc1OCc1ccccc1.
What is the InChIKey of N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
The InChIKey is UTBIKIIEAVMEQP-VTNSRFBWSA-N. The full InChI is InChI=1S/C29H24ClFN2O4/c1-35-28-16-22(10-12-27(28)37-18-20-6-3-2-4-7-20)29(34)33-32-17-23-15-24(30)11-13-26(23)36-19-21-8-5-9-25(31)14-21/h2-17H,18-19H2,1H3,(H,33,34)/b32-17+.
What are the key properties of N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide?
N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide has a molecular weight of 518.97 g/mol, XLogP of 6.41, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-chloro-2-[(3-fluorophenyl)methoxy]phenyl]methylideneamino]-3-methoxy-4-phenylmethoxybenzamide is sourced from PubChem (CID 126324453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).