(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol

C22H29N3O4 — CID 88715792

IUPAC(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol
SMILESC=CCc1ccc(/N=N/c2cc(C)c(C)cc2NC[C@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H29N3O4/c1-4-5-16-6-8-17(9-7-16)24-25-19-11-15(3)14(2)10-18(19)23-12-20(27)22(29)21(28)13-26/h4,6-11,20-23,26-29H,1,5,12-13H2,2-3H3/b25-24+/t20-,21+,22-/m0/s1
InChIKeyXJADXCWFLKNGQM-CNQYQWAESA-N
MW399.49 g/mol
LogP2.93
Rot. Bonds10

About (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol

(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol (PubChem CID 88715792) has the molecular formula C22H29N3O4 and a molecular weight of 399.49 g/mol. Its IUPAC name is (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol.

Molecular Properties

Compound Name(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol
PubChem CID88715792
Molecular FormulaC22H29N3O4
Molecular Weight399.49 g/mol
Exact Mass399.22
IUPAC Name(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol
SMILESC=CCc1ccc(/N=N/c2cc(C)c(C)cc2NC[C@H](O)[C@H](O)[C@H](O)CO)cc1
InChIInChI=1S/C22H29N3O4/c1-4-5-16-6-8-17(9-7-16)24-25-19-11-15(3)14(2)10-18(19)23-12-20(27)22(29)21(28)13-26/h4,6-11,20-23,26-29H,1,5,12-13H2,2-3H3/b25-24+/t20-,21+,22-/m0/s1
InChIKeyXJADXCWFLKNGQM-CNQYQWAESA-N
XLogP2.93
TPSA117.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 52.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol?
The IUPAC name of (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol (CID 88715792) is (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol.
What is the SMILES notation for (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol?
The canonical SMILES for (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol is C=CCc1ccc(/N=N/c2cc(C)c(C)cc2NC[C@H](O)[C@H](O)[C@H](O)CO)cc1.
What is the InChIKey of (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol?
The InChIKey is XJADXCWFLKNGQM-CNQYQWAESA-N. The full InChI is InChI=1S/C22H29N3O4/c1-4-5-16-6-8-17(9-7-16)24-25-19-11-15(3)14(2)10-18(19)23-12-20(27)22(29)21(28)13-26/h4,6-11,20-23,26-29H,1,5,12-13H2,2-3H3/b25-24+/t20-,21+,22-/m0/s1.
What are the key properties of (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol?
(2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol has a molecular weight of 399.49 g/mol, XLogP of 2.93, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-[4,5-dimethyl-2-[(4-prop-2-enylphenyl)diazenyl]anilino]pentane-1,2,3,4-tetrol is sourced from PubChem (CID 88715792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).