2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid

C17H14N2O5 — CID 23062611

IUPAC2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
SMILESN#Cc1cc(NC(=O)OCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C17H14N2O5/c18-9-13-8-14(6-7-15(13)23-11-16(20)21)19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,19,22)(H,20,21)
InChIKeyYUSVEUJKPFSVAW-UHFFFAOYSA-N
MW326.31 g/mol
LogP2.77
Rot. Bonds6

About 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid

2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid (PubChem CID 23062611) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
PubChem CID23062611
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid
SMILESN#Cc1cc(NC(=O)OCc2ccccc2)ccc1OCC(=O)O
InChIInChI=1S/C17H14N2O5/c18-9-13-8-14(6-7-15(13)23-11-16(20)21)19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,19,22)(H,20,21)
InChIKeyYUSVEUJKPFSVAW-UHFFFAOYSA-N
XLogP2.77
TPSA108.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-cyano-4-(phenylmethoxycarbonylamino)phenyl] acetate
CID 69003019
benzyl N-(4-cyano-3-fluorophenyl)carbamate
CID 131116637
tert-butyl 2-(4-amino-2-cyanophenoxy)acetate;tert-butyl 2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetate;tert-butyl 2-(2-cyano-4-nitrophenoxy)acetate;tert-butyl 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetate;2-[2-cyano-4-[methyl(phenylmethoxycarbonyl)amino]phenoxy]acetic acid
CID 159799350
benzyl N-(4-cyanophenyl)carbamate
CID 4935649
2-(2-cyano-5-phenylmethoxyphenoxy)acetic acid
CID 70080910
2-cyano-N-(4-cyano-3-phenylmethoxyphenyl)acetamide
CID 168523947
2-[2-fluoro-4-(phenylmethoxycarbonylamino)phenyl]acetic acid
CID 125458336
benzyl N-[4-(chlorooxymethyl)phenyl]carbamate
CID 70641351
methyl 4-[2-(3-cyano-4-phenylmethoxyanilino)ethylamino]benzoate
CID 153234423
benzyl N-(4-amino-3-methoxyphenyl)carbamate
CID 154476991
benzyl N-(4-acetylphenyl)carbamate
CID 2994007
benzyl N-(3-chloro-2-cyano-1-benzothiophen-6-yl)carbamate
CID 21332187

Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid?
The IUPAC name of 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid (CID 23062611) is 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid.
What is the SMILES notation for 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid?
The canonical SMILES for 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid is N#Cc1cc(NC(=O)OCc2ccccc2)ccc1OCC(=O)O.
What is the InChIKey of 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid?
The InChIKey is YUSVEUJKPFSVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c18-9-13-8-14(6-7-15(13)23-11-16(20)21)19-17(22)24-10-12-4-2-1-3-5-12/h1-8H,10-11H2,(H,19,22)(H,20,21).
What are the key properties of 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid?
2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid has a molecular weight of 326.31 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-4-(phenylmethoxycarbonylamino)phenoxy]acetic acid is sourced from PubChem (CID 23062611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).