2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide

C22H16ClFI2N2O2 — CID 126057683

IUPAC2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)c(Cl)c1
InChIInChI=1S/C22H16ClFI2N2O2/c1-13-2-7-17(18(23)8-13)22(29)28-27-11-15-9-19(25)21(20(26)10-15)30-12-14-3-5-16(24)6-4-14/h2-11H,12H2,1H3,(H,28,29)/b27-11-
InChIKeyBHLHIBMVTCHEOD-BCHBDCPOSA-N
MW648.64 g/mol
LogP6.34
Rot. Bonds6

About 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide

2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide (PubChem CID 126057683) has the molecular formula C22H16ClFI2N2O2 and a molecular weight of 648.64 g/mol. Its IUPAC name is 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide.

Molecular Properties

Compound Name2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
PubChem CID126057683
Molecular FormulaC22H16ClFI2N2O2
Molecular Weight648.64 g/mol
Exact Mass647.90
IUPAC Name2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
SMILESCc1ccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)c(Cl)c1
InChIInChI=1S/C22H16ClFI2N2O2/c1-13-2-7-17(18(23)8-13)22(29)28-27-11-15-9-19(25)21(20(26)10-15)30-12-14-3-5-16(24)6-4-14/h2-11H,12H2,1H3,(H,28,29)/b27-11-
InChIKeyBHLHIBMVTCHEOD-BCHBDCPOSA-N
XLogP6.34
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.64
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-chloro-N-[(Z)-[3,5-dichloro-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126061899
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methylbenzamide
CID 126060470
N-[(E)-[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide
CID 21380134
2-chloro-N-[(Z)-[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylideneamino]-4-methylbenzamide
CID 126058165
4-[[2,6-diiodo-4-[(Z)-[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126008013
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
N-[(E)-[3,5-diiodo-4-[(3-methylphenyl)methoxy]phenyl]methylideneamino]-2-(4-fluorophenyl)acetamide
CID 126250456
N-[[4-[(4-bromophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-3-methylbenzamide
CID 3966612
2-chloro-N-[(Z)-[3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4-methylbenzamide
CID 126059438
2-chloro-N-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4-methylbenzamide
CID 135926013
N-[(Z)-[2-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126058299
N-[(Z)-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-2-chloro-4-methylbenzamide
CID 126059918

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The IUPAC name of 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide (CID 126057683) is 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide.
What is the SMILES notation for 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The canonical SMILES for 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide is Cc1ccc(C(=O)N/N=C\c2cc(I)c(OCc3ccc(F)cc3)c(I)c2)c(Cl)c1.
What is the InChIKey of 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
The InChIKey is BHLHIBMVTCHEOD-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H16ClFI2N2O2/c1-13-2-7-17(18(23)8-13)22(29)28-27-11-15-9-19(25)21(20(26)10-15)30-12-14-3-5-16(24)6-4-14/h2-11H,12H2,1H3,(H,28,29)/b27-11-.
What are the key properties of 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide?
2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide has a molecular weight of 648.64 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(Z)-[4-[(4-fluorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4-methylbenzamide is sourced from PubChem (CID 126057683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).