[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate

C22H12N2O4 — CID 100938533

IUPAC[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate
SMILESN#COc1ccc(C(=O)c2ccc(C(=O)c3cccc(OC#N)c3)cc2)cc1
InChIInChI=1S/C22H12N2O4/c23-13-27-19-10-8-17(9-11-19)21(25)15-4-6-16(7-5-15)22(26)18-2-1-3-20(12-18)28-14-24/h1-12H
InChIKeyLOYUWPNORBPVSD-UHFFFAOYSA-N
MW368.35 g/mol
LogP3.87
Rot. Bonds6

About [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate

[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate (PubChem CID 100938533) has the molecular formula C22H12N2O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate.

Molecular Properties

Compound Name[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate
PubChem CID100938533
Molecular FormulaC22H12N2O4
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Name[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate
SMILESN#COc1ccc(C(=O)c2ccc(C(=O)c3cccc(OC#N)c3)cc2)cc1
InChIInChI=1S/C22H12N2O4/c23-13-27-19-10-8-17(9-11-19)21(25)15-4-6-16(7-5-15)22(26)18-2-1-3-20(12-18)28-14-24/h1-12H
InChIKeyLOYUWPNORBPVSD-UHFFFAOYSA-N
XLogP3.87
TPSA100.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyanatobenzoate
CID 54315897
[4-(4-hydroxyphenoxy)phenyl]-(3-hydroxyphenyl)methanone
CID 86171733
[3,5-bis(4-phenoxybenzoyl)phenyl]-(4-phenoxyphenyl)methanone
CID 11571089
(3-ethoxyphenyl)-(4-propan-2-yloxyphenyl)methanone
CID 62797135
[3-[3-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone;palladium
CID 88696344
[3-(3,4-difluorobenzoyl)phenyl] acetate
CID 24722970
(4-bromophenyl)-(3-methoxyphenyl)methanone
CID 2757032
[3-(3-bromobenzoyl)phenyl] acetate
CID 24722940
sodium;(3-methoxyphenyl)-phenylmethanone;hydroxide
CID 18779399
[3-[(E)-2-(4-cyanatophenyl)ethenyl]phenyl] cyanate
CID 155004801
(3-cyanophenyl) cyanate
CID 134259418
(3-benzoylphenyl) (2S)-2-aminopropanoate
CID 18635238

Frequently Asked Questions

What is the IUPAC name of [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate?
The IUPAC name of [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate (CID 100938533) is [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate.
What is the SMILES notation for [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate?
The canonical SMILES for [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate is N#COc1ccc(C(=O)c2ccc(C(=O)c3cccc(OC#N)c3)cc2)cc1.
What is the InChIKey of [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate?
The InChIKey is LOYUWPNORBPVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4/c23-13-27-19-10-8-17(9-11-19)21(25)15-4-6-16(7-5-15)22(26)18-2-1-3-20(12-18)28-14-24/h1-12H.
What are the key properties of [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate?
[3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate has a molecular weight of 368.35 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4-cyanatobenzoyl)benzoyl]phenyl] cyanate is sourced from PubChem (CID 100938533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).