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

C17H16IN3O5 — CID 91685303

IUPAC(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16IN3O5/c1-25-15-9-12(4-7-16(22)20-19)8-14(18)17(15)26-10-11-2-5-13(6-3-11)21(23)24/h2-9H,10,19H2,1H3,(H,20,22)/b7-4+
InChIKeyJDVAHPNCDRXBCN-QPJJXVBHSA-N
MW469.24 g/mol
LogP2.79
Rot. Bonds7

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

(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide (PubChem CID 91685303) has the molecular formula C17H16IN3O5 and a molecular weight of 469.24 g/mol. Its IUPAC name is (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide.

Molecular Properties

Compound Name(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
PubChem CID91685303
Molecular FormulaC17H16IN3O5
Molecular Weight469.24 g/mol
Exact Mass469.01
IUPAC Name(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
SMILESCOc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H16IN3O5/c1-25-15-9-12(4-7-16(22)20-19)8-14(18)17(15)26-10-11-2-5-13(6-3-11)21(23)24/h2-9H,10,19H2,1H3,(H,20,22)/b7-4+
InChIKeyJDVAHPNCDRXBCN-QPJJXVBHSA-N
XLogP2.79
TPSA116.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.24
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685035
(E)-3-[3-iodo-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684890
(4-nitrophenyl)methyl (E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 2534321
(E)-3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91685310
2-(4-fluorophenyl)-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]acetamide
CID 126258117
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
CID 91685137
N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2,2-diphenylacetamide
CID 126397766
5-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-1-benzofuran-2-carboxamide
CID 126193933
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
(E)-3-(3-chloro-5-methoxy-4-phenylmethoxyphenyl)prop-2-enehydrazide
CID 91684963
N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-2-phenylmethoxybenzamide
CID 19657835
3-ethoxy-N-[(E)-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylideneamino]-4-methoxybenzamide
CID 126317074

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The IUPAC name of (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide (CID 91685303) is (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide.
What is the SMILES notation for (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The canonical SMILES for (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide is COc1cc(/C=C/C(=O)NN)cc(I)c1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
The InChIKey is JDVAHPNCDRXBCN-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H16IN3O5/c1-25-15-9-12(4-7-16(22)20-19)8-14(18)17(15)26-10-11-2-5-13(6-3-11)21(23)24/h2-9H,10,19H2,1H3,(H,20,22)/b7-4+.
What are the key properties of (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide?
(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide has a molecular weight of 469.24 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide is sourced from PubChem (CID 91685303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).