4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid

C16H14O7 — CID 141414839

IUPAC4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid
SMILESO=C(O)c1ccc(OOOOc2ccc3c(c2)OCCC3)cc1
InChIInChI=1S/C16H14O7/c17-16(18)12-4-6-13(7-5-12)20-22-23-21-14-8-3-11-2-1-9-19-15(11)10-14/h3-8,10H,1-2,9H2,(H,17,18)
InChIKeyBVRNOXMRFWREGF-UHFFFAOYSA-N
MW318.28 g/mol
LogP2.95
Rot. Bonds6

About 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid

4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid (PubChem CID 141414839) has the molecular formula C16H14O7 and a molecular weight of 318.28 g/mol. Its IUPAC name is 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid.

Molecular Properties

Compound Name4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid
PubChem CID141414839
Molecular FormulaC16H14O7
Molecular Weight318.28 g/mol
Exact Mass318.07
IUPAC Name4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid
SMILESO=C(O)c1ccc(OOOOc2ccc3c(c2)OCCC3)cc1
InChIInChI=1S/C16H14O7/c17-16(18)12-4-6-13(7-5-12)20-22-23-21-14-8-3-11-2-1-9-19-15(11)10-14/h3-8,10H,1-2,9H2,(H,17,18)
InChIKeyBVRNOXMRFWREGF-UHFFFAOYSA-N
XLogP2.95
TPSA83.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydro-1-benzofuran-6-yl benzoate
CID 90777850
4-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-dimethylbutanamide
CID 141195387
3-(3,4-dihydro-2H-chromen-7-yloxy)-N,N-diethylpropanamide
CID 141195353
1-(3,4-dihydro-2H-chromen-7-yl)-4-pyridin-4-ylbutane-1,4-dione
CID 78322586
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
1-[3-(3,4-dihydro-2H-chromen-7-yloxy)propyl]piperidine
CID 141195419
3,5-dihydro-2H-1,4-benzodioxepine-8-carboxylic acid
CID 138111281
3-(3,4-dihydro-2H-chromen-6-yl)-2,2-dimethyl-3-oxopropanoic acid
CID 116918114
3,4-dihydro-2H-chromen-6-yl 2,2-dimethylpropanoate
CID 130250466
2-amino-1-(3,4-dihydro-2H-chromen-6-yl)ethanone
CID 10352535
1-(3,4-dihydro-2H-chromen-7-yl)-4-[3-(trifluoromethyl)phenyl]butane-1,4-dione
CID 78323206
methyl 2-(3,4-dihydro-2H-chromen-7-yl)propanoate
CID 105475565

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid?
The IUPAC name of 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid (CID 141414839) is 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid.
What is the SMILES notation for 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid?
The canonical SMILES for 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid is O=C(O)c1ccc(OOOOc2ccc3c(c2)OCCC3)cc1.
What is the InChIKey of 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid?
The InChIKey is BVRNOXMRFWREGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O7/c17-16(18)12-4-6-13(7-5-12)20-22-23-21-14-8-3-11-2-1-9-19-15(11)10-14/h3-8,10H,1-2,9H2,(H,17,18).
What are the key properties of 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid?
4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid has a molecular weight of 318.28 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-2H-chromen-7-ylperoxyperoxy)benzoic acid is sourced from PubChem (CID 141414839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).