2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate

C18H14NO5- — CID 7389724

IUPAC2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
SMILESO=C([O-])Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C18H15NO5/c20-16(21)9-11-5-7-13(8-6-11)19-17(22)15-10-12-3-1-2-4-14(12)18(23)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/p-1/t15-/m0/s1
InChIKeyWDMCPYVYRCXGAA-HNNXBMFYSA-M
MW324.31 g/mol
LogP0.70
Rot. Bonds4

About 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate

2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate (PubChem CID 7389724) has the molecular formula C18H14NO5- and a molecular weight of 324.31 g/mol. Its IUPAC name is 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate.

Molecular Properties

Compound Name2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
PubChem CID7389724
Molecular FormulaC18H14NO5-
Molecular Weight324.31 g/mol
Exact Mass324.09
IUPAC Name2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
SMILESO=C([O-])Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C18H15NO5/c20-16(21)9-11-5-7-13(8-6-11)19-17(22)15-10-12-3-1-2-4-14(12)18(23)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/p-1/t15-/m0/s1
InChIKeyWDMCPYVYRCXGAA-HNNXBMFYSA-M
XLogP0.70
TPSA95.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
(3S)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886664
(3R)-1-oxo-N-[4-(1,2,4-triazol-1-ylmethyl)phenyl]-3,4-dihydroisochromene-3-carboxamide
CID 30886665
[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
(3S)-N-(3-iodophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589400

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate?
The IUPAC name of 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate (CID 7389724) is 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate.
What is the SMILES notation for 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate?
The canonical SMILES for 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate is O=C([O-])Cc1ccc(NC(=O)[C@@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate?
The InChIKey is WDMCPYVYRCXGAA-HNNXBMFYSA-M. The full InChI is InChI=1S/C18H15NO5/c20-16(21)9-11-5-7-13(8-6-11)19-17(22)15-10-12-3-1-2-4-14(12)18(23)24-15/h1-8,15H,9-10H2,(H,19,22)(H,20,21)/p-1/t15-/m0/s1.
What are the key properties of 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate?
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate has a molecular weight of 324.31 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate is sourced from PubChem (CID 7389724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).