methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate

C17H15IO3 — CID 91684493

IUPACmethyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(I)c1
InChIInChI=1S/C17H15IO3/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyBMIJTYCOOGUMJC-CSKARUKUSA-N
MW394.21 g/mol
LogP4.06
Rot. Bonds5

About methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate

methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 91684493) has the molecular formula C17H15IO3 and a molecular weight of 394.21 g/mol. Its IUPAC name is methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID91684493
Molecular FormulaC17H15IO3
Molecular Weight394.21 g/mol
Exact Mass394.01
IUPAC Namemethyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2ccccc2)c(I)c1
InChIInChI=1S/C17H15IO3/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+
InChIKeyBMIJTYCOOGUMJC-CSKARUKUSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.21
LogP ≤ 54.06
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-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684922
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
ethyl (E)-3-[4-[(4-bromophenyl)methoxy]-3-iodophenyl]prop-2-enoate
CID 91684855
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
3-(4-methoxy-3-phenylmethoxyphenyl)prop-2-enehydrazide
CID 131849552
methyl (E)-3-[4-[(3-bromophenyl)methoxy]-3-chlorophenyl]prop-2-enoate
CID 91684869
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
methyl (E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]prop-2-enoate
CID 91689933
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
(Z)-3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 2478599

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate (CID 91684493) is methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2ccccc2)c(I)c1.
What is the InChIKey of methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is BMIJTYCOOGUMJC-CSKARUKUSA-N. The full InChI is InChI=1S/C17H15IO3/c1-20-17(19)10-8-13-7-9-16(15(18)11-13)21-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3/b10-8+.
What are the key properties of methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate?
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 394.21 g/mol, XLogP of 4.06, 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-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 91684493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).