(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate

C18H12N2O7 — CID 88859964

IUPAC(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate
SMILESN#COc1ccc(OC(=O)COCC(=O)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C18H12N2O7/c19-11-25-14-5-7-16(8-6-14)27-18(23)10-24-9-17(22)26-15-3-1-13(2-4-15)20-12-21/h1-8H,9-10H2
InChIKeyLWTZOVMIJBUHFY-UHFFFAOYSA-N
MW368.30 g/mol
LogP2.04
Rot. Bonds8

About (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate

(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate (PubChem CID 88859964) has the molecular formula C18H12N2O7 and a molecular weight of 368.30 g/mol. Its IUPAC name is (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate.

Molecular Properties

Compound Name(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate
PubChem CID88859964
Molecular FormulaC18H12N2O7
Molecular Weight368.30 g/mol
Exact Mass368.06
IUPAC Name(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate
SMILESN#COc1ccc(OC(=O)COCC(=O)Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C18H12N2O7/c19-11-25-14-5-7-16(8-6-14)27-18(23)10-24-9-17(22)26-15-3-1-13(2-4-15)20-12-21/h1-8H,9-10H2
InChIKeyLWTZOVMIJBUHFY-UHFFFAOYSA-N
XLogP2.04
TPSA124.28 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-3-(4-isocyanatophenyl)prop-2-enoyl]phenyl] cyanate
CID 20606276
3-[[4-[(4-isocyanatophenyl)methyl]phenyl]carbamoyloxy]propyl N-[4-[(4-cyanatophenyl)methyl]phenyl]carbamate
CID 58098525
(4-aminophenyl) 2-[2-(4-aminophenoxy)-2-oxoethoxy]acetate
CID 25234030
[4-(4-cyanatobenzoyl)oxyphenyl] 4-cyanatobenzoate
CID 23373872
2-(4-isocyanatophenyl)ethyl (12R)-12-[3-(4-cyanatophenyl)-2-oxopropoxy]octadecanoate
CID 118371365
4-(4-isocyanatophenoxy)benzonitrile
CID 88589638
bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate
CID 90150368
2-(4-isocyanatophenoxy)-1-pyrrolidin-1-ylethanone
CID 169355284
(2-methoxy-2-oxoethyl) 4-cyanatobenzoate
CID 58566933
tris(4-isocyanatophenyl) phosphate
CID 2784443
4-(4-aminophenyl)aniline;chlorobenzene;1,6-diisocyanatohexane;hexane-1,6-diamine;[4-(4-isocyanatophenyl)phenyl] cyanate
CID 158547475
1-isocyanato-4-prop-2-enoxybenzene
CID 11137637

Frequently Asked Questions

What is the IUPAC name of (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate?
The IUPAC name of (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate (CID 88859964) is (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate.
What is the SMILES notation for (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate?
The canonical SMILES for (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate is N#COc1ccc(OC(=O)COCC(=O)Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate?
The InChIKey is LWTZOVMIJBUHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12N2O7/c19-11-25-14-5-7-16(8-6-14)27-18(23)10-24-9-17(22)26-15-3-1-13(2-4-15)20-12-21/h1-8H,9-10H2.
What are the key properties of (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate?
(4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate has a molecular weight of 368.30 g/mol, XLogP of 2.04, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-isocyanatophenyl) 2-[2-(4-cyanatophenoxy)-2-oxoethoxy]acetate is sourced from PubChem (CID 88859964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).