2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate

C19H25IO3 — CID 143965762

IUPAC2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(O/C=C/I)cc1
InChIInChI=1S/C19H25IO3/c1-3-5-6-16(4-2)15-23-19(21)12-9-17-7-10-18(11-8-17)22-14-13-20/h7-14,16H,3-6,15H2,1-2H3/b12-9+,14-13+
InChIKeyFHDCANBEMGFUMT-KAQIVPQOSA-N
MW428.31 g/mol
LogP5.74
Rot. Bonds10

About 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate

2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate (PubChem CID 143965762) has the molecular formula C19H25IO3 and a molecular weight of 428.31 g/mol. Its IUPAC name is 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate.

Molecular Properties

Compound Name2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
PubChem CID143965762
Molecular FormulaC19H25IO3
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Name2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate
SMILESCCCCC(CC)COC(=O)/C=C/c1ccc(O/C=C/I)cc1
InChIInChI=1S/C19H25IO3/c1-3-5-6-16(4-2)15-23-19(21)12-9-17-7-10-18(11-8-17)22-14-13-20/h7-14,16H,3-6,15H2,1-2H3/b12-9+,14-13+
InChIKeyFHDCANBEMGFUMT-KAQIVPQOSA-N
XLogP5.74
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.31
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethylhexyl 3-(4-iodophenyl)prop-2-enoate
CID 140807756
2-ethylhexyl (E)-3-[4-[5-[4-[(E)-3-(2-ethylhexoxy)-3-oxoprop-1-enyl]phenoxy]pentoxy]phenyl]prop-2-enoate
CID 10985001
[(2S)-2-ethylhexyl] 3-phenylprop-2-enoate
CID 162860672
[(2S)-2-ethylhexyl] (Z)-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 92533035
diphenylmethanone;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate
CID 67021609
2-butylhexyl (E)-3-phenylprop-2-enoate
CID 175008206
1-O-[(2S)-2-ethylhexyl] 4-O-[(2R)-2-ethylhexyl] (E)-but-2-enedioate
CID 42587879
2-ethylhexyl (E)-3-[4-(4-bromobut-1-ynyl)phenyl]prop-2-enoate
CID 134497677
2-ethylhexyl 5-phenylpenta-2,4-dienoate
CID 139603020
2-ethylhexyl (E)-3-(3-chloro-4-methoxyphenyl)prop-2-enoate
CID 138756433
2-ethylhexyl 3-(3-propoxyphenyl)prop-2-enoate
CID 130331752
2-ethylhexyl 2-hydroxybenzoate;2-ethylhexyl 3-(4-methoxyphenyl)prop-2-enoate;3-(4-methoxyphenyl)prop-2-enoic acid
CID 159959578

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate?
The IUPAC name of 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate (CID 143965762) is 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate.
What is the SMILES notation for 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate?
The canonical SMILES for 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate is CCCCC(CC)COC(=O)/C=C/c1ccc(O/C=C/I)cc1.
What is the InChIKey of 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate?
The InChIKey is FHDCANBEMGFUMT-KAQIVPQOSA-N. The full InChI is InChI=1S/C19H25IO3/c1-3-5-6-16(4-2)15-23-19(21)12-9-17-7-10-18(11-8-17)22-14-13-20/h7-14,16H,3-6,15H2,1-2H3/b12-9+,14-13+.
What are the key properties of 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate?
2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate has a molecular weight of 428.31 g/mol, XLogP of 5.74, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl (E)-3-[4-[(E)-2-iodoethenoxy]phenyl]prop-2-enoate is sourced from PubChem (CID 143965762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).