4-isocyanato-N-(2-phenoxyphenyl)benzamide

C20H14N2O3 — CID 169353101

IUPAC4-isocyanato-N-(2-phenoxyphenyl)benzamide
SMILESO=C=Nc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C20H14N2O3/c23-14-21-16-12-10-15(11-13-16)20(24)22-18-8-4-5-9-19(18)25-17-6-2-1-3-7-17/h1-13H,(H,22,24)
InChIKeyJMPKXRIGOMWCCE-UHFFFAOYSA-N
MW330.34 g/mol
LogP4.70
Rot. Bonds5

About 4-isocyanato-N-(2-phenoxyphenyl)benzamide

4-isocyanato-N-(2-phenoxyphenyl)benzamide (PubChem CID 169353101) has the molecular formula C20H14N2O3 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-isocyanato-N-(2-phenoxyphenyl)benzamide.

Molecular Properties

Compound Name4-isocyanato-N-(2-phenoxyphenyl)benzamide
PubChem CID169353101
Molecular FormulaC20H14N2O3
Molecular Weight330.34 g/mol
Exact Mass330.10
IUPAC Name4-isocyanato-N-(2-phenoxyphenyl)benzamide
SMILESO=C=Nc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1
InChIInChI=1S/C20H14N2O3/c23-14-21-16-12-10-15(11-13-16)20(24)22-18-8-4-5-9-19(18)25-17-6-2-1-3-7-17/h1-13H,(H,22,24)
InChIKeyJMPKXRIGOMWCCE-UHFFFAOYSA-N
XLogP4.70
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

4-tert-butyl-N-(2-phenoxyphenyl)benzamide
CID 903986
4-methylsulfonyl-N-(2-phenoxyphenyl)benzamide
CID 7267210
3,4-dihydroxy-N-(2-phenoxyphenyl)benzamide
CID 113199337
1-N-(2-methoxyethyl)-4-N-(2-phenoxyphenyl)benzene-1,4-dicarboxamide
CID 109045227
4-(acetamidomethyl)-N-(2-phenoxyphenyl)benzamide
CID 17417945
4-[(2-phenoxyphenyl)carbamoyl]benzene-1,3-dicarboxylate
CID 7232593
4-(2,3-dihydroxypropylamino)-N-(2-phenoxyphenyl)benzamide
CID 168597138
2,4,5-trimethyl-N-(2-phenoxyphenyl)benzamide
CID 100710300
N-(2-phenoxyphenyl)pyrido[2,3-b]pyrazine-7-carboxamide
CID 110863703
4-ethoxy-3-methoxy-N-(2-phenoxyphenyl)benzamide
CID 24583790
N-[2-(4-ethoxyphenoxy)phenyl]-4-methylbenzamide
CID 7925397
3-methylsulfanyl-N-(2-phenoxyphenyl)benzamide
CID 43980865

Frequently Asked Questions

What is the IUPAC name of 4-isocyanato-N-(2-phenoxyphenyl)benzamide?
The IUPAC name of 4-isocyanato-N-(2-phenoxyphenyl)benzamide (CID 169353101) is 4-isocyanato-N-(2-phenoxyphenyl)benzamide.
What is the SMILES notation for 4-isocyanato-N-(2-phenoxyphenyl)benzamide?
The canonical SMILES for 4-isocyanato-N-(2-phenoxyphenyl)benzamide is O=C=Nc1ccc(C(=O)Nc2ccccc2Oc2ccccc2)cc1.
What is the InChIKey of 4-isocyanato-N-(2-phenoxyphenyl)benzamide?
The InChIKey is JMPKXRIGOMWCCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3/c23-14-21-16-12-10-15(11-13-16)20(24)22-18-8-4-5-9-19(18)25-17-6-2-1-3-7-17/h1-13H,(H,22,24).
What are the key properties of 4-isocyanato-N-(2-phenoxyphenyl)benzamide?
4-isocyanato-N-(2-phenoxyphenyl)benzamide has a molecular weight of 330.34 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-(2-phenoxyphenyl)benzamide is sourced from PubChem (CID 169353101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).