(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid

C17H17NO5 — CID 58444443

IUPAC(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)O
InChIInChI=1S/C17H17NO5/c1-3-16(19)23-11-5-4-10-22-14-8-6-13(7-9-14)12-15(18-2)17(20)21/h3,6-9,12H,1,4-5,10-11H2,(H,20,21)/b15-12-
InChIKeyQXLJYVNGFFGYTP-QINSGFPZSA-N
MW315.33 g/mol
LogP2.92
Rot. Bonds9

About (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid

(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid (PubChem CID 58444443) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
PubChem CID58444443
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
SMILES[C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)O
InChIInChI=1S/C17H17NO5/c1-3-16(19)23-11-5-4-10-22-14-8-6-13(7-9-14)12-15(18-2)17(20)21/h3,6-9,12H,1,4-5,10-11H2,(H,20,21)/b15-12-
InChIKeyQXLJYVNGFFGYTP-QINSGFPZSA-N
XLogP2.92
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-[(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (E)-2-cyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444513
(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid
CID 11208514
12-(4-formylphenoxy)dodecyl prop-2-enoate
CID 174341299
[2-methyl-4-[(E)-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoyl]oxyphenyl] (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoate
CID 58444516
3-[4-(12-prop-2-enoyloxydodecoxy)phenyl]prop-2-enoic acid
CID 67554557
4-(4-hydroxyphenoxy)butyl prop-2-enoate
CID 20566713
6-(4-formylphenoxy)hexyl prop-2-enoate;methanol
CID 145059918
4-(10-prop-2-enoyloxydecoxy)benzoic acid
CID 18942550
(E)-3-(4-ethoxyphenyl)-2-[4-(3-prop-2-enoyloxypropoxy)phenyl]prop-2-enoic acid
CID 118274623
2-[2-methyl-4-(6-prop-2-enoyloxyhexoxy)phenyl]-3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoic acid
CID 69491799
3-[4-[4-[4-(3-prop-2-enoyloxypropoxy)phenyl]phenyl]phenoxy]propyl prop-2-enoate
CID 158971258
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357

Frequently Asked Questions

What is the IUPAC name of (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The IUPAC name of (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid (CID 58444443) is (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid is [C-]#[N+]/C(=C\c1ccc(OCCCCOC(=O)C=C)cc1)C(=O)O.
What is the InChIKey of (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
The InChIKey is QXLJYVNGFFGYTP-QINSGFPZSA-N. The full InChI is InChI=1S/C17H17NO5/c1-3-16(19)23-11-5-4-10-22-14-8-6-13(7-9-14)12-15(18-2)17(20)21/h3,6-9,12H,1,4-5,10-11H2,(H,20,21)/b15-12-.
What are the key properties of (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid?
(Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid has a molecular weight of 315.33 g/mol, XLogP of 2.92, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-isocyano-3-[4-(4-prop-2-enoyloxybutoxy)phenyl]prop-2-enoic acid is sourced from PubChem (CID 58444443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).