bis(4-hydroxyphenyl)methanone;isocyanic acid

C17H14N4O7 — CID 175572279

IUPACbis(4-hydroxyphenyl)methanone;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.N=C=O.O=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H10O3.4CHNO/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;4*2-1-3/h1-8,14-15H;4*2H
InChIKeyDAWZCSSEUIAOJU-UHFFFAOYSA-N
MW386.32 g/mol
LogP1.93
Rot. Bonds2

About bis(4-hydroxyphenyl)methanone;isocyanic acid

bis(4-hydroxyphenyl)methanone;isocyanic acid (PubChem CID 175572279) has the molecular formula C17H14N4O7 and a molecular weight of 386.32 g/mol. Its IUPAC name is bis(4-hydroxyphenyl)methanone;isocyanic acid.

Molecular Properties

Compound Namebis(4-hydroxyphenyl)methanone;isocyanic acid
PubChem CID175572279
Molecular FormulaC17H14N4O7
Molecular Weight386.32 g/mol
Exact Mass386.09
IUPAC Namebis(4-hydroxyphenyl)methanone;isocyanic acid
SMILESN=C=O.N=C=O.N=C=O.N=C=O.O=C(c1ccc(O)cc1)c1ccc(O)cc1
InChIInChI=1S/C13H10O3.4CHNO/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;4*2-1-3/h1-8,14-15H;4*2H
InChIKeyDAWZCSSEUIAOJU-UHFFFAOYSA-N
XLogP1.93
TPSA221.21 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500386.32
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

diphenylmethanone;isocyanic acid
CID 87839825
(4-hydroxyphenyl)-phenylmethanone
CID 139062648
[4-(4-hydroxybenzoyl)phenyl] hypoiodite
CID 142136796
butane;(4-hydroxyphenyl)-phenylmethanone
CID 70634619
N-[4-(4-hydroxybenzoyl)phenyl]acetamide
CID 91710939
bis(4-hydroxy-3,5-dimethylphenyl)methanone;bis(4-hydroxyphenyl)methanone
CID 159747693
[4-[4-(4-hydroxybenzoyl)oxybenzoyl]phenyl] 4-hydroxybenzoate
CID 121312948
4-hydroxy(11C)benzoic acid
CID 11275035
(4-hydroxy-3-methylphenyl)-(4-hydroxyphenyl)methanone
CID 19890098
(4-hydroxyphenyl)-(4-prop-2-ynoxyphenyl)methanone
CID 46229706
(5-bromothiophen-2-yl)-(4-hydroxyphenyl)methanone
CID 82093989
(4-hydroxyphenyl)-[4-[4-[4-[4-(4-methoxybenzoyl)benzoyl]phenoxy]benzoyl]phenyl]methanone
CID 140957067

Frequently Asked Questions

What is the IUPAC name of bis(4-hydroxyphenyl)methanone;isocyanic acid?
The IUPAC name of bis(4-hydroxyphenyl)methanone;isocyanic acid (CID 175572279) is bis(4-hydroxyphenyl)methanone;isocyanic acid.
What is the SMILES notation for bis(4-hydroxyphenyl)methanone;isocyanic acid?
The canonical SMILES for bis(4-hydroxyphenyl)methanone;isocyanic acid is N=C=O.N=C=O.N=C=O.N=C=O.O=C(c1ccc(O)cc1)c1ccc(O)cc1.
What is the InChIKey of bis(4-hydroxyphenyl)methanone;isocyanic acid?
The InChIKey is DAWZCSSEUIAOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10O3.4CHNO/c14-11-5-1-9(2-6-11)13(16)10-3-7-12(15)8-4-10;4*2-1-3/h1-8,14-15H;4*2H.
What are the key properties of bis(4-hydroxyphenyl)methanone;isocyanic acid?
bis(4-hydroxyphenyl)methanone;isocyanic acid has a molecular weight of 386.32 g/mol, XLogP of 1.93, 2 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-hydroxyphenyl)methanone;isocyanic acid is sourced from PubChem (CID 175572279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).