3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one

C22H23BrO3 — CID 71682950

IUPAC3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C22H23BrO3/c1-3-4-5-6-16-12-20(25-2)19-14-17(22(24)26-21(19)13-16)11-15-7-9-18(23)10-8-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyCMVXSXQKCIEASR-UHFFFAOYSA-N
MW415.33 g/mol
LogP5.89
Rot. Bonds7

About 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one

3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one (PubChem CID 71682950) has the molecular formula C22H23BrO3 and a molecular weight of 415.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
PubChem CID71682950
Molecular FormulaC22H23BrO3
Molecular Weight415.33 g/mol
Exact Mass414.08
IUPAC Name3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one
SMILESCCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1
InChIInChI=1S/C22H23BrO3/c1-3-4-5-6-16-12-20(25-2)19-14-17(22(24)26-21(19)13-16)11-15-7-9-18(23)10-8-15/h7-10,12-14H,3-6,11H2,1-2H3
InChIKeyCMVXSXQKCIEASR-UHFFFAOYSA-N
XLogP5.89
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.33
LogP ≤ 55.89
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-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one (CID 71682950) is 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one is CCCCCc1cc(OC)c2cc(Cc3ccc(Br)cc3)c(=O)oc2c1.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one?
The InChIKey is CMVXSXQKCIEASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BrO3/c1-3-4-5-6-16-12-20(25-2)19-14-17(22(24)26-21(19)13-16)11-15-7-9-18(23)10-8-15/h7-10,12-14H,3-6,11H2,1-2H3.
What are the key properties of 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one?
3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one has a molecular weight of 415.33 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-5-methoxy-7-pentylchromen-2-one is sourced from PubChem (CID 71682950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).