methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate

C21H17IO3 — CID 91684922

IUPACmethyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C21H17IO3/c1-24-21(23)12-10-15-9-11-20(19(22)13-15)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3/b12-10+
InChIKeyJKKSTXUGKZQTLZ-ZRDIBKRKSA-N
MW444.27 g/mol
LogP5.21
Rot. Bonds5

About methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate

methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 91684922) has the molecular formula C21H17IO3 and a molecular weight of 444.27 g/mol. Its IUPAC name is methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
PubChem CID91684922
Molecular FormulaC21H17IO3
Molecular Weight444.27 g/mol
Exact Mass444.02
IUPAC Namemethyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1
InChIInChI=1S/C21H17IO3/c1-24-21(23)12-10-15-9-11-20(19(22)13-15)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3/b12-10+
InChIKeyJKKSTXUGKZQTLZ-ZRDIBKRKSA-N
XLogP5.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.27
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-[3-iodo-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684631
prop-2-ynyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684919
methyl (E)-3-(3-iodo-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684493
(E)-3-[4-methoxy-3-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoic acid
CID 42232065
methyl (E)-3-[3-iodo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91684654
methyl (E)-3-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684683
[2-methoxy-5-[(E)-3-methoxy-3-oxoprop-1-enyl]phenyl] naphthalene-1-carboxylate
CID 91689888
N-[(E)-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 126375610
methyl (E)-3-anthracen-2-ylprop-2-enoate
CID 87861616
prop-2-enyl (E)-3-[4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate
CID 91684592
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
3-iodo-5-methoxy-4-(naphthalen-1-ylmethoxy)benzohydrazide
CID 91683229

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate (CID 91684922) is methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(OCc2cccc3ccccc23)c(I)c1.
What is the InChIKey of methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
The InChIKey is JKKSTXUGKZQTLZ-ZRDIBKRKSA-N. The full InChI is InChI=1S/C21H17IO3/c1-24-21(23)12-10-15-9-11-20(19(22)13-15)25-14-17-7-4-6-16-5-2-3-8-18(16)17/h2-13H,14H2,1H3/b12-10+.
What are the key properties of methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate?
methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 444.27 g/mol, XLogP of 5.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[3-iodo-4-(naphthalen-1-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 91684922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).