[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate

C21H19IO5 — CID 170185899

IUPAC[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2OC)c(I)c1
InChIInChI=1S/C21H19IO5/c1-12(2)20(23)26-14-6-8-16(18(22)10-14)17-9-7-15(11-19(17)25-5)27-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3
InChIKeyHVDNKTPZIPKMCA-UHFFFAOYSA-N
MW478.28 g/mol
LogP4.93
Rot. Bonds6

About [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate

[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate (PubChem CID 170185899) has the molecular formula C21H19IO5 and a molecular weight of 478.28 g/mol. Its IUPAC name is [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
PubChem CID170185899
Molecular FormulaC21H19IO5
Molecular Weight478.28 g/mol
Exact Mass478.03
IUPAC Name[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2OC)c(I)c1
InChIInChI=1S/C21H19IO5/c1-12(2)20(23)26-14-6-8-16(18(22)10-14)17-9-7-15(11-19(17)25-5)27-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3
InChIKeyHVDNKTPZIPKMCA-UHFFFAOYSA-N
XLogP4.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.28
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]cyclohexa-1,3-dien-1-yl] 2-methylprop-2-enoate
CID 153034737
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]-2,5-bis(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 118975565
[4-[2-methoxy-4-(4-methoxyphenyl)-5-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 144772021
2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 163298238
(3-formyl-4-methoxyphenyl) 2-methylprop-2-enoate
CID 22153350
[3-acetyl-4-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 169258569
[4-(1-ethoxyethoxy)-3-iodo-5-methoxyphenyl] 2-methylprop-2-enoate
CID 163689525
[6-[6-(2-methylprop-2-enoyloxy)naphthalen-2-yl]oxynaphthalen-2-yl] 2-methylprop-2-enoate
CID 58069127
[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
CID 145389550
[6-[4-methoxy-2-(2-methylprop-2-enoxy)phenyl]naphthalen-2-yl] 2-methylprop-2-enoate
CID 137445339
[4-[6-[2-[3,4-di(prop-2-enoyloxy)phenoxy]ethoxy]naphthalen-2-yl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 122424873

Frequently Asked Questions

What is the IUPAC name of [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate (CID 170185899) is [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(OC(=O)C(=C)C)cc2OC)c(I)c1.
What is the InChIKey of [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate?
The InChIKey is HVDNKTPZIPKMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19IO5/c1-12(2)20(23)26-14-6-8-16(18(22)10-14)17-9-7-15(11-19(17)25-5)27-21(24)13(3)4/h6-11H,1,3H2,2,4-5H3.
What are the key properties of [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate?
[4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate has a molecular weight of 478.28 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-iodo-4-(2-methylprop-2-enoyloxy)phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170185899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).