methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate

C17H13NO3 — CID 170565579

IUPACmethyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C17H13NO3/c1-18-16(17(19)20-2)12-13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-12H,2H3/b16-12-
InChIKeyYFPCXPZXUDSVRH-VBKFSLOCSA-N
MW279.30 g/mol
LogP3.91
Rot. Bonds4

About methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate

methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate (PubChem CID 170565579) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
PubChem CID170565579
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Namemethyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate
SMILES[C-]#[N+]/C(=C\c1ccc(Oc2ccccc2)cc1)C(=O)OC
InChIInChI=1S/C17H13NO3/c1-18-16(17(19)20-2)12-13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-12H,2H3/b16-12-
InChIKeyYFPCXPZXUDSVRH-VBKFSLOCSA-N
XLogP3.91
TPSA39.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)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

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate (CID 170565579) is methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate is [C-]#[N+]/C(=C\c1ccc(Oc2ccccc2)cc1)C(=O)OC.
What is the InChIKey of methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate?
The InChIKey is YFPCXPZXUDSVRH-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H13NO3/c1-18-16(17(19)20-2)12-13-8-10-15(11-9-13)21-14-6-4-3-5-7-14/h3-12H,2H3/b16-12-.
What are the key properties of methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate?
methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-isocyano-3-(4-phenoxyphenyl)prop-2-enoate is sourced from PubChem (CID 170565579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).