[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate

C17H14N2O4 — CID 69003019

IUPAC[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)OCc2ccccc2)cc1C#N
InChIInChI=1S/C17H14N2O4/c1-12(20)23-16-8-7-15(9-14(16)10-18)19-17(21)22-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H,19,21)
InChIKeyRXJLWSQVAMXDAS-UHFFFAOYSA-N
MW310.31 g/mol
LogP3.23
Rot. Bonds4

About [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate

[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate (PubChem CID 69003019) has the molecular formula C17H14N2O4 and a molecular weight of 310.31 g/mol. Its IUPAC name is [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate.

Molecular Properties

Compound Name[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
PubChem CID69003019
Molecular FormulaC17H14N2O4
Molecular Weight310.31 g/mol
Exact Mass310.10
IUPAC Name[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)OCc2ccccc2)cc1C#N
InChIInChI=1S/C17H14N2O4/c1-12(20)23-16-8-7-15(9-14(16)10-18)19-17(21)22-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H,19,21)
InChIKeyRXJLWSQVAMXDAS-UHFFFAOYSA-N
XLogP3.23
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.31
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
CID 23062611
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
[2-cyano-4-[[(2R)-2-methyl-2-propoxybutanoyl]amino]phenyl] acetate
CID 100764380
methyl 5-(phenylmethoxycarbonylamino)-2-phenylmethoxycarbonyloxybenzoate
CID 139741057
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
3-methoxy-5-(phenylmethoxycarbonylamino)benzoic acid
CID 68546183
benzyl N-[4-(4-methoxy-5-oxocyclohepta-1,3,6-trien-1-yl)phenyl]carbamate
CID 22403841
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
[2-ethyl-3-(phenylmethoxycarbonylamino)phenyl] acetate
CID 67136158
benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate
CID 21332187

Frequently Asked Questions

What is the IUPAC name of [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate?
The IUPAC name of [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate (CID 69003019) is [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate.
What is the SMILES notation for [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate?
The canonical SMILES for [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate is CC(=O)Oc1ccc(NC(=O)OCc2ccccc2)cc1C#N.
What is the InChIKey of [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate?
The InChIKey is RXJLWSQVAMXDAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4/c1-12(20)23-16-8-7-15(9-14(16)10-18)19-17(21)22-11-13-5-3-2-4-6-13/h2-9H,11H2,1H3,(H,19,21).
What are the key properties of [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate?
[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate has a molecular weight of 310.31 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate is sourced from PubChem (CID 69003019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).