4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol

C23H25N3O2 — CID 126565118

IUPAC4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol
SMILESCC(C)=CCCC1(C)C=Cc2c(N=[N+]=[N-])c(-c3ccc(O)cc3)cc(C)c2O1
InChIInChI=1S/C23H25N3O2/c1-15(2)6-5-12-23(4)13-11-19-21(25-26-24)20(14-16(3)22(19)28-23)17-7-9-18(27)10-8-17/h6-11,13-14,27H,5,12H2,1-4H3
InChIKeyJBUOEVUJBZYTIS-UHFFFAOYSA-N
MW375.47 g/mol
LogP7.22
Rot. Bonds5

About 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol

4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol (PubChem CID 126565118) has the molecular formula C23H25N3O2 and a molecular weight of 375.47 g/mol. Its IUPAC name is 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol.

Molecular Properties

Compound Name4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol
PubChem CID126565118
Molecular FormulaC23H25N3O2
Molecular Weight375.47 g/mol
Exact Mass375.19
IUPAC Name4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol
SMILESCC(C)=CCCC1(C)C=Cc2c(N=[N+]=[N-])c(-c3ccc(O)cc3)cc(C)c2O1
InChIInChI=1S/C23H25N3O2/c1-15(2)6-5-12-23(4)13-11-19-21(25-26-24)20(14-16(3)22(19)28-23)17-7-9-18(27)10-8-17/h6-11,13-14,27H,5,12H2,1-4H3
InChIKeyJBUOEVUJBZYTIS-UHFFFAOYSA-N
XLogP7.22
TPSA78.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2,8-dimethyl-2-(4-methylpent-3-enyl)-6-(4-methylphenyl)chromen-5-amine
CID 135271324
8-chloro-5-hydroxy-2,7-dimethyl-2-(4-methylpent-3-enyl)chromene-6-carbaldehyde
CID 10245493
(2R)-8-hydroxy-2-methyl-2-(4-methylpent-3-enyl)benzo[g]chromene-5,10-dione
CID 162973482
2,8-dimethyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-ol
CID 167089283
(2R)-2,7-dimethyl-2-(4-methylpent-3-enyl)chromen-6-ol
CID 134968550
4,11-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4,11-dimethyl-3,12-dioxatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2(7),5,8(13),9,14,16-heptaene
CID 162664301
(2R)-2-methyl-2-(4-methylpent-3-enyl)chromene
CID 177454161
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-hydroxy-8-[2-(4-hydroxyphenyl)ethyl]-2-methyl-9H-pyrano[2,3-e]isoindol-7-one
CID 135021396
5-hydroxy-8-methyl-6-(2-methylbutanoyl)-8-(4-methylpent-3-enyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 11167365
(8S)-5-hydroxy-8-methyl-8-(4-methylpent-3-enyl)-6-(2-methylpropanoyl)-4-phenylpyrano[2,3-h]chromen-2-one
CID 163073543
2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-8-methyl-8-(4-methylpent-3-enyl)pyrano[2,3-h]chromen-4-one
CID 122203736
5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-propylchromene-8-carboxylic acid;methane
CID 160826547

Frequently Asked Questions

What is the IUPAC name of 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol?
The IUPAC name of 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol (CID 126565118) is 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol.
What is the SMILES notation for 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol?
The canonical SMILES for 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol is CC(C)=CCCC1(C)C=Cc2c(N=[N+]=[N-])c(-c3ccc(O)cc3)cc(C)c2O1.
What is the InChIKey of 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol?
The InChIKey is JBUOEVUJBZYTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O2/c1-15(2)6-5-12-23(4)13-11-19-21(25-26-24)20(14-16(3)22(19)28-23)17-7-9-18(27)10-8-17/h6-11,13-14,27H,5,12H2,1-4H3.
What are the key properties of 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol?
4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol has a molecular weight of 375.47 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-azido-2,8-dimethyl-2-(4-methylpent-3-enyl)chromen-6-yl]phenol is sourced from PubChem (CID 126565118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).