6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate

C30H37NO5 — CID 142364145

IUPAC6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(CCOC)ccc1OC(=C1CCC1)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C30H37NO5/c1-3-29(32)35-19-7-5-4-6-18-34-27-14-12-25(13-15-27)30(24-9-8-10-24)36-28-16-11-23(17-20-33-2)21-26(28)22-31/h3,11-16,21-22,31H,1,4-10,17-20H2,2H3/b31-22+
InChIKeyBVDQDEFLNUCDLE-DFKUXCBWSA-N
MW491.63 g/mol
LogP6.52
Rot. Bonds16

About 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate

6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate (PubChem CID 142364145) has the molecular formula C30H37NO5 and a molecular weight of 491.63 g/mol. Its IUPAC name is 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate.

Molecular Properties

Compound Name6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
PubChem CID142364145
Molecular FormulaC30H37NO5
Molecular Weight491.63 g/mol
Exact Mass491.27
IUPAC Name6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
SMILES[H]/N=C/c1cc(CCOC)ccc1OC(=C1CCC1)c1ccc(OCCCCCCOC(=O)C=C)cc1
InChIInChI=1S/C30H37NO5/c1-3-29(32)35-19-7-5-4-6-18-34-27-14-12-25(13-15-27)30(24-9-8-10-24)36-28-16-11-23(17-20-33-2)21-26(28)22-31/h3,11-16,21-22,31H,1,4-10,17-20H2,2H3/b31-22+
InChIKeyBVDQDEFLNUCDLE-DFKUXCBWSA-N
XLogP6.52
TPSA77.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.63
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
2-[3-methanimidoyl-4-[2-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyethyl]phenyl]ethyl 4-(5-prop-2-enoyloxypentoxy)benzoate
CID 130417209
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
[4-[cyclobutylidene-[4-[3-methyl-2-(prop-2-enoyloxymethyl)pentoxy]phenyl]methoxy]-3-methanimidoylphenyl] 4-[(2-methylpropan-2-yl)oxy]benzoate
CID 142383926
4-O-[2-methanimidoyl-4-[4-[4-(6-prop-2-enoyloxyhexoxy)phenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-(4-prop-2-enoyloxybutyl) cyclohexane-1,4-dicarboxylate
CID 134189524
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
1-but-1-en-2-ylsulfanyl-2-propylbenzene;cyclobutane;ethane;6-(4-ethenylphenoxy)hexyl prop-2-enoate;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123261
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
[4-[2-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxybenzoyl]oxyethyl]-2-methanimidoylphenyl] 4-[3-(4-prop-2-enoyloxybutoxy)-2-(3-prop-2-enoyloxypropanoyloxy)propoxy]benzoate
CID 145121847
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123415
6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236

Frequently Asked Questions

What is the IUPAC name of 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The IUPAC name of 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate (CID 142364145) is 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate.
What is the SMILES notation for 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The canonical SMILES for 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate is [H]/N=C/c1cc(CCOC)ccc1OC(=C1CCC1)c1ccc(OCCCCCCOC(=O)C=C)cc1.
What is the InChIKey of 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
The InChIKey is BVDQDEFLNUCDLE-DFKUXCBWSA-N. The full InChI is InChI=1S/C30H37NO5/c1-3-29(32)35-19-7-5-4-6-18-34-27-14-12-25(13-15-27)30(24-9-8-10-24)36-28-16-11-23(17-20-33-2)21-26(28)22-31/h3,11-16,21-22,31H,1,4-10,17-20H2,2H3/b31-22+.
What are the key properties of 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate?
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate has a molecular weight of 491.63 g/mol, XLogP of 6.52, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate is sourced from PubChem (CID 142364145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).