1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide

C22H17NO4 — CID 43024623

IUPAC1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccc(Oc3ccccc3)cc2)Cc2ccccc21
InChIInChI=1S/C22H17NO4/c24-21(20-14-15-6-4-5-9-19(15)22(25)27-20)23-16-10-12-18(13-11-16)26-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)
InChIKeyUPTSSBNLKWOSRY-UHFFFAOYSA-N
MW359.38 g/mol
LogP4.20
Rot. Bonds4

About 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide

1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide (PubChem CID 43024623) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
PubChem CID43024623
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
SMILESO=C1OC(C(=O)Nc2ccc(Oc3ccccc3)cc2)Cc2ccccc21
InChIInChI=1S/C22H17NO4/c24-21(20-14-15-6-4-5-9-19(15)22(25)27-20)23-16-10-12-18(13-11-16)26-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24)
InChIKeyUPTSSBNLKWOSRY-UHFFFAOYSA-N
XLogP4.20
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(2R)-N-(4-phenoxyphenyl)-2,3-dihydro-1-benzofuran-2-carboxamide
CID 9074346
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl] thiocyanate
CID 7379013
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
CID 753360
cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 5262568
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400

Frequently Asked Questions

What is the IUPAC name of 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide (CID 43024623) is 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide is O=C1OC(C(=O)Nc2ccc(Oc3ccccc3)cc2)Cc2ccccc21.
What is the InChIKey of 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide?
The InChIKey is UPTSSBNLKWOSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c24-21(20-14-15-6-4-5-9-19(15)22(25)27-20)23-16-10-12-18(13-11-16)26-17-7-2-1-3-8-17/h1-13,20H,14H2,(H,23,24).
What are the key properties of 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide?
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide has a molecular weight of 359.38 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide is sourced from PubChem (CID 43024623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).