(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate

C20H16N2O3 — CID 174479381

IUPAC(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(C)c(O)c(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C20H16N2O3/c1-3-17(23)25-20-13(2)19(24)18(15-11-7-8-12-16(15)20)22-21-14-9-5-4-6-10-14/h3-12,24H,1H2,2H3/b22-21+
InChIKeyRFHBQKNGIFZHTL-QURGRASLSA-N
MW332.36 g/mol
LogP5.36
Rot. Bonds4

About (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate

(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate (PubChem CID 174479381) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate.

Molecular Properties

Compound Name(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate
PubChem CID174479381
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Name(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate
SMILESC=CC(=O)Oc1c(C)c(O)c(/N=N/c2ccccc2)c2ccccc12
InChIInChI=1S/C20H16N2O3/c1-3-17(23)25-20-13(2)19(24)18(15-11-7-8-12-16(15)20)22-21-14-9-5-4-6-10-14/h3-12,24H,1H2,2H3/b22-21+
InChIKeyRFHBQKNGIFZHTL-QURGRASLSA-N
XLogP5.36
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.36
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2,6-dimethyl-4-[(4-methylphenyl)diazenyl]phenyl] prop-2-enoate
CID 90778654
3-ethoxy-2-hydroxy-4-prop-2-enoyloxynaphthalene-1-carboxylic acid
CID 54509278
phenyl prop-2-enoate;triphenylene
CID 159225619
[3-hydroxy-4-(naphthalen-1-yldiazenyl)naphthalen-2-yl] prop-2-enoate
CID 135847581
[3-methyl-4-[(2-methylphenyl)diazenyl]naphthalen-2-yl] prop-2-enoate
CID 174479372
[4-[(4-hydroxy-3,5-dimethylphenyl)-phenylmethyl]-2,6-dimethylphenyl] prop-2-enoate
CID 118402998
1-[(2,3,5,6-tetramethyl-4-phenyldiazenylphenyl)diazenyl]naphthalen-2-ol
CID 135977813
N-(2,4-dihydroxy-3-methylnaphthalen-1-yl)iminobenzamide
CID 570072
(4-prop-2-enoyloxynaphthalen-1-yl) prop-2-enoate
CID 70427728
(10-hydroxy-3-tetracyclo[10.2.1.02,11.04,9]pentadeca-2,4,6,8,10,13-hexaenyl) prop-2-enoate
CID 163406553
3-methyl-2,4-bis(phenyldiazenyl)phenol
CID 165356991
(6-methyl-2,3-diphenylphenyl) prop-2-enoate
CID 174611973

Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate?
The IUPAC name of (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate (CID 174479381) is (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate.
What is the SMILES notation for (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate?
The canonical SMILES for (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate is C=CC(=O)Oc1c(C)c(O)c(/N=N/c2ccccc2)c2ccccc12.
What is the InChIKey of (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate?
The InChIKey is RFHBQKNGIFZHTL-QURGRASLSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-3-17(23)25-20-13(2)19(24)18(15-11-7-8-12-16(15)20)22-21-14-9-5-4-6-10-14/h3-12,24H,1H2,2H3/b22-21+.
What are the key properties of (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate?
(3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate has a molecular weight of 332.36 g/mol, XLogP of 5.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-2-methyl-4-phenyldiazenylnaphthalen-1-yl) prop-2-enoate is sourced from PubChem (CID 174479381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).