[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate

C17H13NO3 — CID 58722719

IUPAC[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate
SMILES[C-]#[N+]c1ccc(-c2ccc(OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-3-17(19)21-12-20-16-10-6-14(7-11-16)13-4-8-15(18-2)9-5-13/h3-11H,1,12H2
InChIKeyFPGNTIQSQGIRCH-UHFFFAOYSA-N
MW279.30 g/mol
LogP3.97
Rot. Bonds5

About [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate

[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate (PubChem CID 58722719) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate.

Molecular Properties

Compound Name[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate
PubChem CID58722719
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate
SMILES[C-]#[N+]c1ccc(-c2ccc(OCOC(=O)C=C)cc2)cc1
InChIInChI=1S/C17H13NO3/c1-3-17(19)21-12-20-16-10-6-14(7-11-16)13-4-8-15(18-2)9-5-13/h3-11H,1,12H2
InChIKeyFPGNTIQSQGIRCH-UHFFFAOYSA-N
XLogP3.97
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-(methoxymethoxy)phenyl]phenoxy]methyl prop-2-enoate
CID 59281810
[4-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 90051323
4-[4-(prop-2-enoyloxymethoxy)phenyl]benzenesulfinate
CID 21361886
[2-[4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoyl]oxyphenyl] 4-[4-(prop-2-enoyloxymethoxy)phenyl]benzoate
CID 59181099
methane;4-(prop-2-enoyloxymethoxy)benzoic acid
CID 158280789
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
[4-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenyl]phenyl] 4-(2-oxobut-3-enoxy)benzoate
CID 58309233
methane;[4-[[4-[(4-prop-2-enoyloxyphenyl)methyl]phenyl]methyl]phenoxy]methyl prop-2-enoate
CID 157445975
[4-[2-(4-cyanophenyl)ethenyl]phenoxy]methyl prop-2-enoate
CID 59273690
[4-[4-(prop-2-enoyloxymethoxy)phenoxy]carbonylphenyl] 4-prop-2-enoxybenzoate
CID 129081661
[4-(2-hydroxy-2-methylpropanoyl)phenoxy]methyl prop-2-enoate
CID 155152868
methane;2-(4-phenylphenoxy)ethyl prop-2-enoate
CID 159356060

Frequently Asked Questions

What is the IUPAC name of [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate?
The IUPAC name of [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate (CID 58722719) is [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate.
What is the SMILES notation for [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate?
The canonical SMILES for [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate is [C-]#[N+]c1ccc(-c2ccc(OCOC(=O)C=C)cc2)cc1.
What is the InChIKey of [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate?
The InChIKey is FPGNTIQSQGIRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO3/c1-3-17(19)21-12-20-16-10-6-14(7-11-16)13-4-8-15(18-2)9-5-13/h3-11H,1,12H2.
What are the key properties of [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate?
[4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-isocyanophenyl)phenoxy]methyl prop-2-enoate is sourced from PubChem (CID 58722719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).