methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate

C19H19NO5 — CID 75392069

IUPACmethyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)c(O)c1
InChIInChI=1S/C19H19NO5/c1-24-19(23)13-6-7-15(16(21)10-13)20-18(22)11-17-14-5-3-2-4-12(14)8-9-25-17/h2-7,10,17,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyPUBGTKMMHKJWCJ-UHFFFAOYSA-N
MW341.36 g/mol
LogP2.82
Rot. Bonds4

About methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate

methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate (PubChem CID 75392069) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate
PubChem CID75392069
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Namemethyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)c(O)c1
InChIInChI=1S/C19H19NO5/c1-24-19(23)13-6-7-15(16(21)10-13)20-18(22)11-17-14-5-3-2-4-12(14)8-9-25-17/h2-7,10,17,21H,8-9,11H2,1H3,(H,20,22)
InChIKeyPUBGTKMMHKJWCJ-UHFFFAOYSA-N
XLogP2.82
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzylphenyl)-2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]acetamide
CID 97082587
5-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-2-methylbenzoic acid
CID 119255126
methyl 2-[6-[[2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]acetyl]amino]-2-pyridinyl]acetate
CID 129400445
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-methylpropylsulfonyl)acetamide
CID 99234418
N-(1-amino-2-methylpropan-2-yl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119524618
1-(3,4-dihydro-1H-isochromen-1-yl)-3,4-dimethylpentan-2-one
CID 114977062
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]acetamide
CID 99107193
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[3-(3-methyl-1,2,4-triazol-4-yl)phenyl]acetamide
CID 75394584
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-(2-pyrazol-1-yl-3-pyridinyl)acetamide
CID 124563133
N-(3-aminopropyl)-2-(3,4-dihydro-1H-isochromen-1-yl)acetamide
CID 119408439
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[4-(3-fluorophenyl)-3-pyridinyl]acetamide
CID 99818724
2-(3,4-dihydro-1H-isochromen-1-yl)-N-[2-(methylamino)propyl]acetamide;hydrochloride
CID 120826800

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate?
The IUPAC name of methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate (CID 75392069) is methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate.
What is the SMILES notation for methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate?
The canonical SMILES for methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate is COC(=O)c1ccc(NC(=O)CC2OCCc3ccccc32)c(O)c1.
What is the InChIKey of methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate?
The InChIKey is PUBGTKMMHKJWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c1-24-19(23)13-6-7-15(16(21)10-13)20-18(22)11-17-14-5-3-2-4-12(14)8-9-25-17/h2-7,10,17,21H,8-9,11H2,1H3,(H,20,22).
What are the key properties of methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate?
methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate has a molecular weight of 341.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(3,4-dihydro-1H-isochromen-1-yl)acetyl]amino]-3-hydroxybenzoate is sourced from PubChem (CID 75392069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).