acetic acid;3-benzyl-4-hydroxychromen-2-one;methane

C19H20O5 — CID 160553428

IUPACacetic acid;3-benzyl-4-hydroxychromen-2-one;methane
SMILESC.CC(=O)O.O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O3.C2H4O2.CH4/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2(3)4;/h1-9,17H,10H2;1H3,(H,3,4);1H4
InChIKeyKNPXDOUCBCUWQB-UHFFFAOYSA-N
MW328.36 g/mol
LogP3.82
Rot. Bonds2

About acetic acid;3-benzyl-4-hydroxychromen-2-one;methane

acetic acid;3-benzyl-4-hydroxychromen-2-one;methane (PubChem CID 160553428) has the molecular formula C19H20O5 and a molecular weight of 328.36 g/mol. Its IUPAC name is acetic acid;3-benzyl-4-hydroxychromen-2-one;methane.

Molecular Properties

Compound Nameacetic acid;3-benzyl-4-hydroxychromen-2-one;methane
PubChem CID160553428
Molecular FormulaC19H20O5
Molecular Weight328.36 g/mol
Exact Mass328.13
IUPAC Nameacetic acid;3-benzyl-4-hydroxychromen-2-one;methane
SMILESC.CC(=O)O.O=c1oc2ccccc2c(O)c1Cc1ccccc1
InChIInChI=1S/C16H12O3.C2H4O2.CH4/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2(3)4;/h1-9,17H,10H2;1H3,(H,3,4);1H4
InChIKeyKNPXDOUCBCUWQB-UHFFFAOYSA-N
XLogP3.82
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;3-benzyl-4-hydroxychromen-2-one;methane?
The IUPAC name of acetic acid;3-benzyl-4-hydroxychromen-2-one;methane (CID 160553428) is acetic acid;3-benzyl-4-hydroxychromen-2-one;methane.
What is the SMILES notation for acetic acid;3-benzyl-4-hydroxychromen-2-one;methane?
The canonical SMILES for acetic acid;3-benzyl-4-hydroxychromen-2-one;methane is C.CC(=O)O.O=c1oc2ccccc2c(O)c1Cc1ccccc1.
What is the InChIKey of acetic acid;3-benzyl-4-hydroxychromen-2-one;methane?
The InChIKey is KNPXDOUCBCUWQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3.C2H4O2.CH4/c17-15-12-8-4-5-9-14(12)19-16(18)13(15)10-11-6-2-1-3-7-11;1-2(3)4;/h1-9,17H,10H2;1H3,(H,3,4);1H4.
What are the key properties of acetic acid;3-benzyl-4-hydroxychromen-2-one;methane?
acetic acid;3-benzyl-4-hydroxychromen-2-one;methane has a molecular weight of 328.36 g/mol, XLogP of 3.82, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;3-benzyl-4-hydroxychromen-2-one;methane is sourced from PubChem (CID 160553428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).