7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one

C20H24N4O3 — CID 51057055

IUPAC7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCc3nnnn3C3CCCCC3)ccc12
InChIInChI=1S/C20H24N4O3/c1-14-12-20(25)27-18-13-16(9-10-17(14)18)26-11-5-8-19-21-22-23-24(19)15-6-3-2-4-7-15/h9-10,12-13,15H,2-8,11H2,1H3
InChIKeyJXOFAJHBACKKDP-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.60
Rot. Bonds6

About 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one

7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one (PubChem CID 51057055) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
PubChem CID51057055
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCCCc3nnnn3C3CCCCC3)ccc12
InChIInChI=1S/C20H24N4O3/c1-14-12-20(25)27-18-13-16(9-10-17(14)18)26-11-5-8-19-21-22-23-24(19)15-6-3-2-4-7-15/h9-10,12-13,15H,2-8,11H2,1H3
InChIKeyJXOFAJHBACKKDP-UHFFFAOYSA-N
XLogP3.60
TPSA83.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one (CID 51057055) is 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCCCc3nnnn3C3CCCCC3)ccc12.
What is the InChIKey of 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one?
The InChIKey is JXOFAJHBACKKDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-14-12-20(25)27-18-13-16(9-10-17(14)18)26-11-5-8-19-21-22-23-24(19)15-6-3-2-4-7-15/h9-10,12-13,15H,2-8,11H2,1H3.
What are the key properties of 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one?
7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one has a molecular weight of 368.44 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(1-cyclohexyltetrazol-5-yl)propoxy]-4-methylchromen-2-one is sourced from PubChem (CID 51057055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).