4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid

C16H15NO3 — CID 107148944

IUPAC4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2COCc3ccccc32)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-15-10-20-9-12-3-1-2-4-14(12)15/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyLJSYWZFGDPKNKW-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.07
Rot. Bonds3

About 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid

4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid (PubChem CID 107148944) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
PubChem CID107148944
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid
SMILESO=C(O)c1ccc(NC2COCc3ccccc32)cc1
InChIInChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-15-10-20-9-12-3-1-2-4-14(12)15/h1-8,15,17H,9-10H2,(H,18,19)
InChIKeyLJSYWZFGDPKNKW-UHFFFAOYSA-N
XLogP3.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-tert-butylphenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148755
3-(3,4-dihydro-1H-isochromen-4-ylamino)-4-methylbenzoic acid
CID 107149095
N-(3,5-dichlorophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148779
N-(3-bromophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107148809
N-(4-bromo-3-nitrophenyl)-3,4-dihydro-1H-isochromen-4-amine
CID 107149476
4-(3,4-dihydro-1H-isochromen-4-ylamino)butanoic acid
CID 107149158
2-[4-(3,4-dihydro-1H-isochromen-4-ylamino)pyrazol-1-yl]-N-methylacetamide
CID 107149210
3-(3,4-dihydro-1H-isochromen-4-ylamino)propanamide
CID 107148972
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)benzoic acid
CID 43774510
4-[(4-fluoro-2,3-dihydro-1H-inden-1-yl)amino]benzoic acid
CID 83065262
4-(1,2,3,4-tetrahydronaphthalen-1-ylamino)benzamide
CID 43178184
2-(3,4-dihydro-1H-isochromen-4-ylamino)-1-piperidin-1-ylethanone
CID 107149625

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid?
The IUPAC name of 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid (CID 107148944) is 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid?
The canonical SMILES for 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid is O=C(O)c1ccc(NC2COCc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid?
The InChIKey is LJSYWZFGDPKNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(19)11-5-7-13(8-6-11)17-15-10-20-9-12-3-1-2-4-14(12)15/h1-8,15,17H,9-10H2,(H,18,19).
What are the key properties of 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid?
4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid has a molecular weight of 269.30 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isochromen-4-ylamino)benzoic acid is sourced from PubChem (CID 107148944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).