(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide

C18H19IN2O3 — CID 91685035

IUPAC(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H19IN2O3/c1-12-3-5-13(6-4-12)11-24-18-15(19)9-14(10-16(18)23-2)7-8-17(22)21-20/h3-10H,11,20H2,1-2H3,(H,21,22)/b8-7+
InChIKeyAPXIROWVTJWQCY-BQYQJAHWSA-N
MW438.27 g/mol
LogP3.19
Rot. Bonds6

About (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide

(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide (PubChem CID 91685035) has the molecular formula C18H19IN2O3 and a molecular weight of 438.27 g/mol. Its IUPAC name is (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
PubChem CID91685035
Molecular FormulaC18H19IN2O3
Molecular Weight438.27 g/mol
Exact Mass438.04
IUPAC Name(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc(C)cc1
InChIInChI=1S/C18H19IN2O3/c1-12-3-5-13(6-4-12)11-24-18-15(19)9-14(10-16(18)23-2)7-8-17(22)21-20/h3-10H,11,20H2,1-2H3,(H,21,22)/b8-7+
InChIKeyAPXIROWVTJWQCY-BQYQJAHWSA-N
XLogP3.19
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.27
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685303
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
CID 91685137
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
N-[(Z)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126018460
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
(E)-2-cyano-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 2372286
N-[(E)-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]-2-phenylacetamide
CID 126210731
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide (CID 91685035) is (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc(C)cc1.
What is the InChIKey of (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide?
The InChIKey is APXIROWVTJWQCY-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H19IN2O3/c1-12-3-5-13(6-4-12)11-24-18-15(19)9-14(10-16(18)23-2)7-8-17(22)21-20/h3-10H,11,20H2,1-2H3,(H,21,22)/b8-7+.
What are the key properties of (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide?
(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide has a molecular weight of 438.27 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 91685035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).