(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide

C17H15ClINO3 — CID 91685137

IUPAC(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClINO3/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H2,20,21)/b7-4+
InChIKeyTYGZBXZLDRDMKT-QPJJXVBHSA-N
MW443.67 g/mol
LogP4.03
Rot. Bonds6

About (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide

(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide (PubChem CID 91685137) has the molecular formula C17H15ClINO3 and a molecular weight of 443.67 g/mol. Its IUPAC name is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
PubChem CID91685137
Molecular FormulaC17H15ClINO3
Molecular Weight443.67 g/mol
Exact Mass442.98
IUPAC Name(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(Cl)cc1
InChIInChI=1S/C17H15ClINO3/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H2,20,21)/b7-4+
InChIKeyTYGZBXZLDRDMKT-QPJJXVBHSA-N
XLogP4.03
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.67
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[3-[(4-chlorophenyl)methoxy]-4-methoxyphenyl]prop-2-enamide
CID 91685648
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 91685134
(E)-3-[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 91685081
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685035
(E)-3-[3-iodo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685303
1-[(E)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-2-nitroguanidine
CID 135699769
N-[(Z)-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-methylbenzamide
CID 126365368
1-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126214862
N-[(E)-[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 126365218
N-[(Z)-[4-[(4-bromophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylideneamino]-4-chlorobenzamide
CID 126197554
3-[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enamide
CID 171137551

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide (CID 91685137) is (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(N)=O)cc(I)c1OCc1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide?
The InChIKey is TYGZBXZLDRDMKT-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H15ClINO3/c1-22-15-9-12(4-7-16(20)21)8-14(19)17(15)23-10-11-2-5-13(18)6-3-11/h2-9H,10H2,1H3,(H2,20,21)/b7-4+.
What are the key properties of (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide?
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide has a molecular weight of 443.67 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 91685137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).