(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide

C16H13ClFIN2O2 — CID 91684841

IUPAC(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1
InChIInChI=1S/C16H13ClFIN2O2/c17-13-8-12(18)4-3-11(13)9-23-15-5-1-10(7-14(15)19)2-6-16(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-2+
InChIKeyFCJJXPWCQBQKMU-QHHAFSJGSA-N
MW446.65 g/mol
LogP3.67
Rot. Bonds5

About (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide

(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide (PubChem CID 91684841) has the molecular formula C16H13ClFIN2O2 and a molecular weight of 446.65 g/mol. Its IUPAC name is (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide
PubChem CID91684841
Molecular FormulaC16H13ClFIN2O2
Molecular Weight446.65 g/mol
Exact Mass445.97
IUPAC Name(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide
SMILESNNC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1
InChIInChI=1S/C16H13ClFIN2O2/c17-13-8-12(18)4-3-11(13)9-23-15-5-1-10(7-14(15)19)2-6-16(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-2+
InChIKeyFCJJXPWCQBQKMU-QHHAFSJGSA-N
XLogP3.67
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.65
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl chloride
CID 91685230
(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684890
4-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxybenzohydrazide
CID 91681857
4-[(2,4-dichlorophenyl)methoxy]-3-iodobenzohydrazide
CID 91682061
(E)-3-[3-[(2-chlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685535
[[3-[(2-chloro-4-fluorophenyl)methoxy]-4-methoxyphenyl]methylideneamino]urea
CID 168532771
(2-chloro-4-fluorophenyl)methyl 3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enoate
CID 71954329
1-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-fluorophenyl]ethanone
CID 115610625
ethyl (E)-3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684776
methyl (E)-3-[3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoate
CID 91685221
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]benzoic acid
CID 60651644

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide (CID 91684841) is (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide is NNC(=O)/C=C/c1ccc(OCc2ccc(F)cc2Cl)c(I)c1.
What is the InChIKey of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide?
The InChIKey is FCJJXPWCQBQKMU-QHHAFSJGSA-N. The full InChI is InChI=1S/C16H13ClFIN2O2/c17-13-8-12(18)4-3-11(13)9-23-15-5-1-10(7-14(15)19)2-6-16(22)21-20/h1-8H,9,20H2,(H,21,22)/b6-2+.
What are the key properties of (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide?
(E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide has a molecular weight of 446.65 g/mol, XLogP of 3.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(2-chloro-4-fluorophenyl)methoxy]-3-iodophenyl]prop-2-enehydrazide is sourced from PubChem (CID 91684841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).