3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

C17H15IO4 — CID 53401732

IUPAC3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C17H15IO4/c1-21-15-10-13(7-8-16(19)20)9-14(18)17(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXEGBQQRJTMTEEG-UHFFFAOYSA-N
MW410.21 g/mol
LogP3.98
Rot. Bonds6

About 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid

3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (PubChem CID 53401732) has the molecular formula C17H15IO4 and a molecular weight of 410.21 g/mol. Its IUPAC name is 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
PubChem CID53401732
Molecular FormulaC17H15IO4
Molecular Weight410.21 g/mol
Exact Mass410.00
IUPAC Name3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
SMILESCOc1cc(C=CC(=O)O)cc(I)c1OCc1ccccc1
InChIInChI=1S/C17H15IO4/c1-21-15-10-13(7-8-16(19)20)9-14(18)17(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20)
InChIKeyXEGBQQRJTMTEEG-UHFFFAOYSA-N
XLogP3.98
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.21
LogP ≤ 53.98
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

3-[3-iodo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 171132356
(E)-3-[4-[(4-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enamide
CID 91685137
(E)-3-(2,3-dibromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 155486743
(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685035
3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 4209529
methyl 3-iodo-5-methoxy-4-phenylmethoxybenzoate
CID 91689901
3-iodo-5-methoxy-4-phenylmethoxybenzoyl chloride
CID 91689903
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
3-[3-chloro-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 22687639
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
3-[4-[(4-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]prop-2-enoic acid
CID 20990656
5-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methylidene]-1,3-dimethyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 124533099

Frequently Asked Questions

What is the IUPAC name of 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid (CID 53401732) is 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is COc1cc(C=CC(=O)O)cc(I)c1OCc1ccccc1.
What is the InChIKey of 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
The InChIKey is XEGBQQRJTMTEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15IO4/c1-21-15-10-13(7-8-16(19)20)9-14(18)17(15)22-11-12-5-3-2-4-6-12/h2-10H,11H2,1H3,(H,19,20).
What are the key properties of 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid?
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid has a molecular weight of 410.21 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 53401732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).