3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one

C27H28N4O5 — CID 136506816

IUPAC3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(-c4nnn(C)n4)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C27H28N4O5/c1-14(2)6-12-18-21(32)19(13-7-15(3)4)26-20(22(18)33)23(34)24(35)25(36-26)16-8-10-17(11-9-16)27-28-30-31(5)29-27/h6-11,32-33,35H,12-13H2,1-5H3
InChIKeySLHVLVAMZJXUTD-UHFFFAOYSA-N
MW488.54 g/mol
LogP4.78
Rot. Bonds6

About 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one

3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one (PubChem CID 136506816) has the molecular formula C27H28N4O5 and a molecular weight of 488.54 g/mol. Its IUPAC name is 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one.

Molecular Properties

Compound Name3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
PubChem CID136506816
Molecular FormulaC27H28N4O5
Molecular Weight488.54 g/mol
Exact Mass488.21
IUPAC Name3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one
SMILESCC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(-c4nnn(C)n4)cc3)c(O)c(=O)c2c1O
InChIInChI=1S/C27H28N4O5/c1-14(2)6-12-18-21(32)19(13-7-15(3)4)26-20(22(18)33)23(34)24(35)25(36-26)16-8-10-17(11-9-16)27-28-30-31(5)29-27/h6-11,32-33,35H,12-13H2,1-5H3
InChIKeySLHVLVAMZJXUTD-UHFFFAOYSA-N
XLogP4.78
TPSA134.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.54
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one?
The IUPAC name of 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one (CID 136506816) is 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one.
What is the SMILES notation for 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one?
The canonical SMILES for 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one is CC(C)=CCc1c(O)c(CC=C(C)C)c2oc(-c3ccc(-c4nnn(C)n4)cc3)c(O)c(=O)c2c1O.
What is the InChIKey of 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one?
The InChIKey is SLHVLVAMZJXUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N4O5/c1-14(2)6-12-18-21(32)19(13-7-15(3)4)26-20(22(18)33)23(34)24(35)25(36-26)16-8-10-17(11-9-16)27-28-30-31(5)29-27/h6-11,32-33,35H,12-13H2,1-5H3.
What are the key properties of 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one?
3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one has a molecular weight of 488.54 g/mol, XLogP of 4.78, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trihydroxy-6,8-bis(3-methylbut-2-enyl)-2-[4-(2-methyltetrazol-5-yl)phenyl]chromen-4-one is sourced from PubChem (CID 136506816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).