methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate

C13H15IO5 — CID 6709744

IUPACmethyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate
SMILESCOCOc1c(I)cc(C=CC(=O)OC)cc1OC
InChIInChI=1S/C13H15IO5/c1-16-8-19-13-10(14)6-9(7-11(13)17-2)4-5-12(15)18-3/h4-7H,8H2,1-3H3
InChIKeyYXJBSKQOIWAYDX-UHFFFAOYSA-N
MW378.16 g/mol
LogP2.47
Rot. Bonds6

About methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate

methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate (PubChem CID 6709744) has the molecular formula C13H15IO5 and a molecular weight of 378.16 g/mol. Its IUPAC name is methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate
PubChem CID6709744
Molecular FormulaC13H15IO5
Molecular Weight378.16 g/mol
Exact Mass378.00
IUPAC Namemethyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate
SMILESCOCOc1c(I)cc(C=CC(=O)OC)cc1OC
InChIInChI=1S/C13H15IO5/c1-16-8-19-13-10(14)6-9(7-11(13)17-2)4-5-12(15)18-3/h4-7H,8H2,1-3H3
InChIKeyYXJBSKQOIWAYDX-UHFFFAOYSA-N
XLogP2.47
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.16
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-acetyloxy-3,5-dimethoxyphenyl)prop-2-enoate
CID 72738902
methyl (E)-3-(3,5-dimethoxy-4-propanoyloxyphenyl)prop-2-enoate
CID 25012454
ethyl (E)-3-(3-iodo-5-methoxy-4-methylsulfonyloxyphenyl)prop-2-enoate
CID 11729597
3-(3-iodo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoic acid
CID 53401732
methyl (E)-3-[4-(2-aminoethoxy)-3-methoxy-5-methylphenyl]prop-2-enoate
CID 58170806
methyl (E)-3-[3,5-bis[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 11823692
ethyl (E)-3-[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]prop-2-enoate
CID 91685115
(E)-3-[3-iodo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91685035
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
3-(3-ethoxy-5-iodo-4-methoxyphenyl)prop-2-enoic acid
CID 876356
methyl 2-(4-ethenyl-2-iodo-6-methoxyphenoxy)acetate
CID 167145356

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate (CID 6709744) is methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate is COCOc1c(I)cc(C=CC(=O)OC)cc1OC.
What is the InChIKey of methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate?
The InChIKey is YXJBSKQOIWAYDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO5/c1-16-8-19-13-10(14)6-9(7-11(13)17-2)4-5-12(15)18-3/h4-7H,8H2,1-3H3.
What are the key properties of methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate?
methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate has a molecular weight of 378.16 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-iodo-5-methoxy-4-(methoxymethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 6709744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).