4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one

C19H17NO4 — CID 144556791

IUPAC4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
SMILESCC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C19H17NO4/c1-13(22)11-14(2)24-18-9-5-16(6-10-18)19(23)15-3-7-17(8-4-15)20-12-21/h3-10,14H,11H2,1-2H3
InChIKeyRPIGVACYLMRSOB-UHFFFAOYSA-N
MW323.35 g/mol
LogP3.63
Rot. Bonds7

About 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one

4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one (PubChem CID 144556791) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one.

Molecular Properties

Compound Name4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
PubChem CID144556791
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one
SMILESCC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C19H17NO4/c1-13(22)11-14(2)24-18-9-5-16(6-10-18)19(23)15-3-7-17(8-4-15)20-12-21/h3-10,14H,11H2,1-2H3
InChIKeyRPIGVACYLMRSOB-UHFFFAOYSA-N
XLogP3.63
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoate
CID 71538377
4-(4-chlorophenoxy)pentan-2-one
CID 64698945
ethyl 3-[4-[4-(methylideneamino)benzoyl]phenoxy]butanoate
CID 144556802
bis[4-[(2R)-butan-2-yl]oxyphenyl]methanone
CID 131860857
4-(4-ethylphenoxy)pentan-2-one
CID 64698154
5-amino-2-[3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanoylamino]-5-oxopentanoic acid
CID 89471609
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
N-[1-amino-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-3-[4-(4-isothiocyanatobenzoyl)phenoxy]butanamide
CID 71536403
5-[4-(4-isocyanatobenzoyl)phenoxy]-4-oxopentane-1-sulfonic acid
CID 157319658
methyl 3-(4-methoxyphenoxy)butanoate
CID 43536008
4-(3,5-difluorophenoxy)pentan-2-one
CID 64697141
bis[1-(4-isocyanatophenoxy)-2-oxoethyl] butanedioate
CID 90150368

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one?
The IUPAC name of 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one (CID 144556791) is 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one.
What is the SMILES notation for 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one?
The canonical SMILES for 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one is CC(=O)CC(C)Oc1ccc(C(=O)c2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one?
The InChIKey is RPIGVACYLMRSOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-13(22)11-14(2)24-18-9-5-16(6-10-18)19(23)15-3-7-17(8-4-15)20-12-21/h3-10,14H,11H2,1-2H3.
What are the key properties of 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one?
4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one has a molecular weight of 323.35 g/mol, XLogP of 3.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-isocyanatobenzoyl)phenoxy]pentan-2-one is sourced from PubChem (CID 144556791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).