4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid

C17H16O4 — CID 104768077

IUPAC4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H16O4/c18-17(19)12-5-7-14(8-6-12)21-11-13-9-10-20-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2,(H,18,19)
InChIKeyJFRJWNJYDDDHDU-UHFFFAOYSA-N
MW284.31 g/mol
LogP3.33
Rot. Bonds4

About 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid

4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid (PubChem CID 104768077) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
PubChem CID104768077
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Name4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid
SMILESO=C(O)c1ccc(OCC2CCOc3ccccc32)cc1
InChIInChI=1S/C17H16O4/c18-17(19)12-5-7-14(8-6-12)21-11-13-9-10-20-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2,(H,18,19)
InChIKeyJFRJWNJYDDDHDU-UHFFFAOYSA-N
XLogP3.33
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenoxy)methyl]-3,4-dihydro-2H-chromene
CID 104771987
4-[[4-(chloromethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768773
[4-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenyl]methanamine
CID 104768013
[5-(3,4-dihydro-2H-chromen-4-ylmethoxy)-2-pyridinyl]methanol
CID 104768743
1-(3,4-dihydro-2H-chromen-4-yl)-3-phenoxypropan-2-one
CID 104769789
2-(3,4-dihydro-2H-chromen-4-ylmethoxy)phenol
CID 104768812
2-(3,4-dihydro-2H-chromen-4-ylmethyl)-3-methylbutanoic acid
CID 113451184
3-(3,4-dihydro-2H-chromen-4-ylmethoxy)aniline
CID 104768037
4-[(3-fluoro-4-methylphenoxy)methyl]-3,4-dihydro-2H-chromene
CID 107171423
4-(3,4-dihydro-2H-chromen-4-ylmethylsulfamoyl)benzoic acid
CID 110709324
4-[[3-(bromomethyl)phenoxy]methyl]-3,4-dihydro-2H-chromene
CID 104768779
2-(3,4-dihydro-2H-chromen-4-yl)-1-phenylethanone
CID 104769745

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid (CID 104768077) is 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid is O=C(O)c1ccc(OCC2CCOc3ccccc32)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid?
The InChIKey is JFRJWNJYDDDHDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O4/c18-17(19)12-5-7-14(8-6-12)21-11-13-9-10-20-16-4-2-1-3-15(13)16/h1-8,13H,9-11H2,(H,18,19).
What are the key properties of 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid?
4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid has a molecular weight of 284.31 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-4-ylmethoxy)benzoic acid is sourced from PubChem (CID 104768077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).