4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one

C19H18ClNO3 — CID 67176192

IUPAC4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one
SMILESCC(C)(COCc1ccccc1)/N=C1\OC(=O)c2cccc(Cl)c21
InChIInChI=1S/C19H18ClNO3/c1-19(2,12-23-11-13-7-4-3-5-8-13)21-17-16-14(18(22)24-17)9-6-10-15(16)20/h3-10H,11-12H2,1-2H3/b21-17-
InChIKeyYNGIDLVXJBTEKL-FXBPSFAMSA-N
MW343.81 g/mol
LogP4.25
Rot. Bonds5

About 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one

4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one (PubChem CID 67176192) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one.

Molecular Properties

Compound Name4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one
PubChem CID67176192
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one
SMILESCC(C)(COCc1ccccc1)/N=C1\OC(=O)c2cccc(Cl)c21
InChIInChI=1S/C19H18ClNO3/c1-19(2,12-23-11-13-7-4-3-5-8-13)21-17-16-14(18(22)24-17)9-6-10-15(16)20/h3-10H,11-12H2,1-2H3/b21-17-
InChIKeyYNGIDLVXJBTEKL-FXBPSFAMSA-N
XLogP4.25
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one?
The IUPAC name of 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one (CID 67176192) is 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one.
What is the SMILES notation for 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one?
The canonical SMILES for 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one is CC(C)(COCc1ccccc1)/N=C1\OC(=O)c2cccc(Cl)c21.
What is the InChIKey of 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one?
The InChIKey is YNGIDLVXJBTEKL-FXBPSFAMSA-N. The full InChI is InChI=1S/C19H18ClNO3/c1-19(2,12-23-11-13-7-4-3-5-8-13)21-17-16-14(18(22)24-17)9-6-10-15(16)20/h3-10H,11-12H2,1-2H3/b21-17-.
What are the key properties of 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one?
4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one has a molecular weight of 343.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2-methyl-1-phenylmethoxypropan-2-yl)imino-2-benzofuran-1-one is sourced from PubChem (CID 67176192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).