CID 172712410

C19H18KO4 — CID 172712410

IUPAC—
SMILESCC(C)=O.O=c1oc2ccccc2c(Cc2ccccc2)c1O.[K]
InChIInChI=1S/C16H12O3.C3H6O.K/c17-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(15)18;1-3(2)4;/h1-9,17H,10H2;1-2H3;
InChIKeyFKOZKZRORAQWEN-UHFFFAOYSA-N
MW349.45 g/mol
LogP3.30
Rot. Bonds2

About CID 172712410

CID 172712410 (PubChem CID 172712410) has the molecular formula C19H18KO4 and a molecular weight of 349.45 g/mol.

Molecular Properties

Compound NameCID 172712410
PubChem CID172712410
Molecular FormulaC19H18KO4
Molecular Weight349.45 g/mol
Exact Mass349.08
IUPAC Name—
SMILESCC(C)=O.O=c1oc2ccccc2c(Cc2ccccc2)c1O.[K]
InChIInChI=1S/C16H12O3.C3H6O.K/c17-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(15)18;1-3(2)4;/h1-9,17H,10H2;1-2H3;
InChIKeyFKOZKZRORAQWEN-UHFFFAOYSA-N
XLogP3.30
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.45
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of CID 172712410?
The IUPAC name of CID 172712410 (CID 172712410) is not available.
What is the SMILES notation for CID 172712410?
The canonical SMILES for CID 172712410 is CC(C)=O.O=c1oc2ccccc2c(Cc2ccccc2)c1O.[K].
What is the InChIKey of CID 172712410?
The InChIKey is FKOZKZRORAQWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3.C3H6O.K/c17-15-13(10-11-6-2-1-3-7-11)12-8-4-5-9-14(12)19-16(15)18;1-3(2)4;/h1-9,17H,10H2;1-2H3;.
What are the key properties of CID 172712410?
CID 172712410 has a molecular weight of 349.45 g/mol, XLogP of 3.30, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172712410 is sourced from PubChem (CID 172712410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).