4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid

C18H17NO5 — CID 107149890

IUPAC4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)COCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(21)18(12-23-11-14-8-4-5-9-15(14)18)19-17(22)24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeyQGGOMISGJPQVBQ-UHFFFAOYSA-N
MW327.34 g/mol
LogP2.42
Rot. Bonds4

About 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid

4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid (PubChem CID 107149890) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid.

Molecular Properties

Compound Name4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
PubChem CID107149890
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)COCc2ccccc21)OCc1ccccc1
InChIInChI=1S/C18H17NO5/c20-16(21)18(12-23-11-14-8-4-5-9-15(14)18)19-17(22)24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22)(H,20,21)
InChIKeyQGGOMISGJPQVBQ-UHFFFAOYSA-N
XLogP2.42
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-(1-carbamoyl-2,3-dihydroinden-1-yl)carbamate
CID 67850234
2,2-dimethyl-4-(phenylmethoxycarbonylamino)-3H-chromene-4-carboxylic acid
CID 103775196
methyl 3-(phenylmethoxycarbonylamino)oxetane-3-carboxylate
CID 129285191
benzyl N-(3,4-dihydro-1H-isochromen-6-yl)carbamate
CID 86594253
ethyl 2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoate;2-[3-(phenylmethoxycarbonylamino)oxetan-3-yl]propanoic acid
CID 159072303
benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
CID 154728317
benzyl N-[2-(1-aminocyclopropyl)phenyl]carbamate
CID 141316548
2,3-dimethyl-1-(phenylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 131162341
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 2733195
benzyl N-(1,6-dimethyl-2,3-dihydroinden-1-yl)carbamate
CID 145156063
3-(phenylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167724163
benzyl N-(methoxycarbonylamino)carbamate
CID 71669783

Frequently Asked Questions

What is the IUPAC name of 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The IUPAC name of 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid (CID 107149890) is 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid.
What is the SMILES notation for 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The canonical SMILES for 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid is O=C(NC1(C(=O)O)COCc2ccccc21)OCc1ccccc1.
What is the InChIKey of 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid?
The InChIKey is QGGOMISGJPQVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c20-16(21)18(12-23-11-14-8-4-5-9-15(14)18)19-17(22)24-10-13-6-2-1-3-7-13/h1-9H,10-12H2,(H,19,22)(H,20,21).
What are the key properties of 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid?
4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(phenylmethoxycarbonylamino)-1,3-dihydroisochromene-4-carboxylic acid is sourced from PubChem (CID 107149890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).