methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate

C16H21IO4 — CID 86626090

IUPACmethyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)OC)ccc1I
InChIInChI=1S/C16H21IO4/c1-4-6-9-21-14-10-12(7-8-13(14)17)11-15(20-5-2)16(18)19-3/h7-8,10-11H,4-6,9H2,1-3H3/b15-11-
InChIKeyBYJJTIYITIAZPR-PTNGSMBKSA-N
MW404.24 g/mol
LogP4.02
Rot. Bonds8

About methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate

methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate (PubChem CID 86626090) has the molecular formula C16H21IO4 and a molecular weight of 404.24 g/mol. Its IUPAC name is methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
PubChem CID86626090
Molecular FormulaC16H21IO4
Molecular Weight404.24 g/mol
Exact Mass404.05
IUPAC Namemethyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate
SMILESCCCCOc1cc(/C=C(\OCC)C(=O)OC)ccc1I
InChIInChI=1S/C16H21IO4/c1-4-6-9-21-14-10-12(7-8-13(14)17)11-15(20-5-2)16(18)19-3/h7-8,10-11H,4-6,9H2,1-3H3/b15-11-
InChIKeyBYJJTIYITIAZPR-PTNGSMBKSA-N
XLogP4.02
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.24
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-butoxy-4-iodophenyl)-2-methoxyprop-2-enoic acid
CID 68720578
ethyl 3-(3-butoxy-4-iodophenyl)-2-methylprop-2-enoate
CID 91243702
methyl (Z)-2-ethoxy-3-(4-methoxyphenyl)prop-2-enoate
CID 70545359
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924
(Z)-3-[3-butoxy-4-[2-[4-(2-methoxyethoxymethoxy)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68724153
ethyl (Z)-3-(3-methoxy-4-propoxyphenyl)-2-methylprop-2-enoate
CID 104503660
2-butoxy-1-iodo-4-methylbenzene
CID 174551219
(Z)-3-[3-butoxy-4-[2-[4-(propanoylamino)phenyl]ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 25164457
(E)-3-[3-butoxy-4-[2-(3-fluoro-4-pentoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68602566
(E)-3-[3-butoxy-4-[2-(3-chloro-4-ethoxyphenyl)ethoxy]phenyl]-2-ethoxyprop-2-enoic acid
CID 68601187
ethyl (E)-2-butoxy-3-phenylprop-2-enoate
CID 70582415
(Z)-3-[4-(3-aminophenyl)-3-butoxyphenyl]-2-methoxyprop-2-enoic acid
CID 69017206

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate?
The IUPAC name of methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate (CID 86626090) is methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate.
What is the SMILES notation for methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate?
The canonical SMILES for methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate is CCCCOc1cc(/C=C(\OCC)C(=O)OC)ccc1I.
What is the InChIKey of methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate?
The InChIKey is BYJJTIYITIAZPR-PTNGSMBKSA-N. The full InChI is InChI=1S/C16H21IO4/c1-4-6-9-21-14-10-12(7-8-13(14)17)11-15(20-5-2)16(18)19-3/h7-8,10-11H,4-6,9H2,1-3H3/b15-11-.
What are the key properties of methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate?
methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate has a molecular weight of 404.24 g/mol, XLogP of 4.02, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(3-butoxy-4-iodophenyl)-2-ethoxyprop-2-enoate is sourced from PubChem (CID 86626090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).