ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate

C19H17NO5 — CID 753360

IUPACethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)16-11-13-5-3-4-6-15(13)19(23)25-16/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyPCDLHMUGSRMXJL-MRXNPFEDSA-N
MW339.35 g/mol
LogP2.58
Rot. Bonds4

About ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate

ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate (PubChem CID 753360) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
PubChem CID753360
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Nameethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1
InChIInChI=1S/C19H17NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)16-11-13-5-3-4-6-15(13)19(23)25-16/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m1/s1
InChIKeyPCDLHMUGSRMXJL-MRXNPFEDSA-N
XLogP2.58
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-(4-ethoxyphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 2146555
cyclohexyl 4-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]benzoate
CID 5262568
methyl N-[4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]carbamate
CID 94103965
(3R)-1-oxo-N-phenyl-3,4-dihydroisochromene-3-carboxamide
CID 2146542
ethyl 2-[(1-oxo-3,4-dihydroisochromene-3-carbonyl)amino]-1,3-thiazole-4-carboxylate
CID 47006872
N-(4-chlorophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 3921971
N-(4-bromophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 5111632
1-oxo-N-(4-phenoxyphenyl)-3,4-dihydroisochromene-3-carboxamide
CID 43024623
2-[4-[[(3S)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]phenyl]acetate
CID 7389724
(3S)-N-(4-bromo-3-methylphenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7589594
ethyl (6R)-6-methyl-2-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2146605
(3R)-N-(4-nitrophenyl)-1-oxo-3,4-dihydroisochromene-3-carboxamide
CID 7172705

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate (CID 753360) is ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@H]2Cc3ccccc3C(=O)O2)cc1.
What is the InChIKey of ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate?
The InChIKey is PCDLHMUGSRMXJL-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17NO5/c1-2-24-18(22)12-7-9-14(10-8-12)20-17(21)16-11-13-5-3-4-6-15(13)19(23)25-16/h3-10,16H,2,11H2,1H3,(H,20,21)/t16-/m1/s1.
What are the key properties of ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate?
ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate has a molecular weight of 339.35 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(3R)-1-oxo-3,4-dihydroisochromene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 753360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).