6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate

C27H28N2O3 — CID 139213156

IUPAC6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate
SMILESC#Cc1cccc(/N=N/c2c(OCCCCCCOC(=O)CC)ccc3ccccc23)c1
InChIInChI=1S/C27H28N2O3/c1-3-21-12-11-14-23(20-21)28-29-27-24-15-8-7-13-22(24)16-17-25(27)31-18-9-5-6-10-19-32-26(30)4-2/h1,7-8,11-17,20H,4-6,9-10,18-19H2,2H3/b29-28+
InChIKeyAJROZKVWBCCFIB-ZQHSETAFSA-N
MW428.53 g/mol
LogP7.13
Rot. Bonds11

About 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate

6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate (PubChem CID 139213156) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate.

Molecular Properties

Compound Name6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate
PubChem CID139213156
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC Name6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate
SMILESC#Cc1cccc(/N=N/c2c(OCCCCCCOC(=O)CC)ccc3ccccc23)c1
InChIInChI=1S/C27H28N2O3/c1-3-21-12-11-14-23(20-21)28-29-27-24-15-8-7-13-22(24)16-17-25(27)31-18-9-5-6-10-19-32-26(30)4-2/h1,7-8,11-17,20H,4-6,9-10,18-19H2,2H3/b29-28+
InChIKeyAJROZKVWBCCFIB-ZQHSETAFSA-N
XLogP7.13
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 57.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10-[1-[(4-phenyldiazenylphenyl)diazenyl]naphthalen-2-yl]oxydecan-1-ol
CID 166793020
5-(2-oxochromen-4-yl)oxypentyl propanoate
CID 164525276
6-[4-[[4-[[2-methyl-4-[[4-(6-propanoyloxyhexoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]hexyl propanoate
CID 168837449
5-[4-[[4-[[2-methyl-4-[[4-(5-propanoyloxypentoxy)phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenoxy]pentyl propanoate
CID 167376064
(2,4-dimethylphenyl)-(2-tetradecoxynaphthalen-1-yl)diazene
CID 177409908
[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]-[1-[2-[[4-[11-[1-(2-octadecoxynaphthalen-1-yl)naphthalen-2-yl]oxyundecoxy]phenyl]diazenyl]naphthalen-1-yl]naphthalen-2-yl]diazene
CID 102112802
4-ethynyl-1,2-di(nonoxy)benzene
CID 15534924
2-naphthalen-1-yloxyethyl octadecanoate
CID 154105287
1-hexoxypyrene-4,5-dicarboxylic acid
CID 175033274
[2-methyl-4-(naphthalen-2-yldiazenyl)phenyl] 4-tetradecoxybenzoate
CID 101055798
14-propanoyloxytetradecyl propanoate
CID 100931915
ethyl 6-[1-(hydroxyiminomethyl)naphthalen-2-yl]oxyhexanoate
CID 86662492

Frequently Asked Questions

What is the IUPAC name of 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate?
The IUPAC name of 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate (CID 139213156) is 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate.
What is the SMILES notation for 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate?
The canonical SMILES for 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate is C#Cc1cccc(/N=N/c2c(OCCCCCCOC(=O)CC)ccc3ccccc23)c1.
What is the InChIKey of 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate?
The InChIKey is AJROZKVWBCCFIB-ZQHSETAFSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-3-21-12-11-14-23(20-21)28-29-27-24-15-8-7-13-22(24)16-17-25(27)31-18-9-5-6-10-19-32-26(30)4-2/h1,7-8,11-17,20H,4-6,9-10,18-19H2,2H3/b29-28+.
What are the key properties of 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate?
6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate has a molecular weight of 428.53 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(3-ethynylphenyl)diazenyl]naphthalen-2-yl]oxyhexyl propanoate is sourced from PubChem (CID 139213156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).