3-benzyl-5-methoxy-7-pentylchromen-2-one

C22H24O3 — CID 70677805

IUPAC3-benzyl-5-methoxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H24O3/c1-3-4-6-11-17-13-20(24-2)19-15-18(22(23)25-21(19)14-17)12-16-9-7-5-8-10-16/h5,7-10,13-15H,3-4,6,11-12H2,1-2H3
InChIKeyQSWWOJVUWCJUGP-UHFFFAOYSA-N
MW336.43 g/mol
LogP5.13
Rot. Bonds7

About 3-benzyl-5-methoxy-7-pentylchromen-2-one

3-benzyl-5-methoxy-7-pentylchromen-2-one (PubChem CID 70677805) has the molecular formula C22H24O3 and a molecular weight of 336.43 g/mol. Its IUPAC name is 3-benzyl-5-methoxy-7-pentylchromen-2-one.

Molecular Properties

Compound Name3-benzyl-5-methoxy-7-pentylchromen-2-one
PubChem CID70677805
Molecular FormulaC22H24O3
Molecular Weight336.43 g/mol
Exact Mass336.17
IUPAC Name3-benzyl-5-methoxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1
InChIInChI=1S/C22H24O3/c1-3-4-6-11-17-13-20(24-2)19-15-18(22(23)25-21(19)14-17)12-16-9-7-5-8-10-16/h5,7-10,13-15H,3-4,6,11-12H2,1-2H3
InChIKeyQSWWOJVUWCJUGP-UHFFFAOYSA-N
XLogP5.13
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.43
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-methoxy-7-pentylchromen-2-one?
The IUPAC name of 3-benzyl-5-methoxy-7-pentylchromen-2-one (CID 70677805) is 3-benzyl-5-methoxy-7-pentylchromen-2-one.
What is the SMILES notation for 3-benzyl-5-methoxy-7-pentylchromen-2-one?
The canonical SMILES for 3-benzyl-5-methoxy-7-pentylchromen-2-one is CCCCCc1cc(OC)c2cc(Cc3ccccc3)c(=O)oc2c1.
What is the InChIKey of 3-benzyl-5-methoxy-7-pentylchromen-2-one?
The InChIKey is QSWWOJVUWCJUGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O3/c1-3-4-6-11-17-13-20(24-2)19-15-18(22(23)25-21(19)14-17)12-16-9-7-5-8-10-16/h5,7-10,13-15H,3-4,6,11-12H2,1-2H3.
What are the key properties of 3-benzyl-5-methoxy-7-pentylchromen-2-one?
3-benzyl-5-methoxy-7-pentylchromen-2-one has a molecular weight of 336.43 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-methoxy-7-pentylchromen-2-one is sourced from PubChem (CID 70677805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).