methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

C18H17IO3 — CID 91684654

IUPACmethyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(I)c1
InChIInChI=1S/C18H17IO3/c1-13-3-5-15(6-4-13)12-22-17-9-7-14(11-16(17)19)8-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-8+
InChIKeyREXUSFPQYHWGMO-CSKARUKUSA-N
MW408.24 g/mol
LogP4.36
Rot. Bonds5

About methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate

methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (PubChem CID 91684654) has the molecular formula C18H17IO3 and a molecular weight of 408.24 g/mol. Its IUPAC name is methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
PubChem CID91684654
Molecular FormulaC18H17IO3
Molecular Weight408.24 g/mol
Exact Mass408.02
IUPAC Namemethyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(I)c1
InChIInChI=1S/C18H17IO3/c1-13-3-5-15(6-4-13)12-22-17-9-7-14(11-16(17)19)8-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-8+
InChIKeyREXUSFPQYHWGMO-CSKARUKUSA-N
XLogP4.36
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 54.36
H-Bond Donors ≤ 50
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

methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]but-3-en-2-one
CID 165351564
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
(E)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685038
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816
(Z)-3-[3-amino-4-[(4-methylphenyl)methoxy]phenyl]-N-methylprop-2-enamide
CID 82153069
prop-2-enyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684856
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
N-(4-acetamidophenyl)-3-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 3454977

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate (CID 91684654) is methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2ccc(C)cc2)c(I)c1.
What is the InChIKey of methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
The InChIKey is REXUSFPQYHWGMO-CSKARUKUSA-N. The full InChI is InChI=1S/C18H17IO3/c1-13-3-5-15(6-4-13)12-22-17-9-7-14(11-16(17)19)8-10-18(20)21-2/h3-11H,12H2,1-2H3/b10-8+.
What are the key properties of methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate?
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate has a molecular weight of 408.24 g/mol, XLogP of 4.36, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 91684654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).