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

C62H85NO9S — CID 145123261

IUPAC1-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
SMILESC1CCC1.C=C(CC)Sc1ccccc1CCC.C=CC(=O)OCCCCCCOc1ccc(C=C)cc1.CC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC
InChIInChI=1S/C26H31NO6.C17H22O3.C13H18S.C4H8.C2H6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-17-14-20-8-13-24(30-2)22(18-20)19-27;1-3-15-9-11-16(12-10-15)19-13-7-5-6-8-14-20-17(18)4-2;1-4-8-12-9-6-7-10-13(12)14-11(3)5-2;1-2-4-3-1;1-2/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3;3-4,9-12H,1-2,5-8,13-14H2;6-7,9-10H,3-5,8H2,1-2H3;1-4H2;1-2H3/b27-19+;;;;
InChIKeyRLFQMIZZAVYLCA-XWFLQJQWSA-N
MW1020.43 g/mol
LogP16.00
Rot. Bonds30

About 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

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 (PubChem CID 145123261) has the molecular formula C62H85NO9S and a molecular weight of 1020.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID145123261
Molecular FormulaC62H85NO9S
Molecular Weight1020.43 g/mol
Exact Mass1019.59
IUPAC Name1-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
SMILESC1CCC1.C=C(CC)Sc1ccccc1CCC.C=CC(=O)OCCCCCCOc1ccc(C=C)cc1.CC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC
InChIInChI=1S/C26H31NO6.C17H22O3.C13H18S.C4H8.C2H6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-17-14-20-8-13-24(30-2)22(18-20)19-27;1-3-15-9-11-16(12-10-15)19-13-7-5-6-8-14-20-17(18)4-2;1-4-8-12-9-6-7-10-13(12)14-11(3)5-2;1-2-4-3-1;1-2/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3;3-4,9-12H,1-2,5-8,13-14H2;6-7,9-10H,3-5,8H2,1-2H3;1-4H2;1-2H3/b27-19+;;;;
InChIKeyRLFQMIZZAVYLCA-XWFLQJQWSA-N
XLogP16.00
TPSA130.44 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds30
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.43
LogP ≤ 516.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', '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

butane;1-ethenyl-4-[3-[(3Z)-4-methylhexa-1,3-dien-3-yl]oxypropoxy]benzene;2-(3-methanimidoyl-4-methoxyphenyl)ethyl 4-(3-methoxypropoxy)benzoate;1-pent-1-en-2-ylsulfanyl-2-propylbenzene;prop-2-enal
CID 145123336
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-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
6-[4-[cyclobutylidene-[2-methanimidoyl-4-(2-methoxyethyl)phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 142364145
cyclobutane;2-[3-[(E)-(fluoren-9-ylidenehydrazinylidene)methyl]-4-[4-[3-oxo-2-(4-prop-2-enoyloxybutoxymethyl)pent-4-enoxy]benzoyl]oxyphenyl]ethyl 4-propylbenzoate
CID 145123679
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
[2-methanimidoyl-4-(3-methanimidoyl-4-methoxyphenyl)phenyl] 4-[2-[4-(6-prop-2-enoyloxyhexoxy)phenyl]acetyl]cyclohexane-1-carboxylate
CID 167166410
(4-octylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90266004
(4-nonylphenyl) 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 90265971
[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-2-propylphenyl] 6-(2-methylprop-2-enoyloxy)naphthalene-2-carboxylate
CID 59629928
ethane;[4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxyphenyl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 144596343
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
CID 145312750

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1CCC1.C=C(CC)Sc1ccccc1CCC.C=CC(=O)OCCCCCCOc1ccc(C=C)cc1.CC.[H]/N=C/c1cc(CCOC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1OC.
What is the InChIKey of 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?
The InChIKey is RLFQMIZZAVYLCA-XWFLQJQWSA-N. The full InChI is InChI=1S/C26H31NO6.C17H22O3.C13H18S.C4H8.C2H6/c1-3-25(28)32-16-7-5-4-6-15-31-23-11-9-21(10-12-23)26(29)33-17-14-20-8-13-24(30-2)22(18-20)19-27;1-3-15-9-11-16(12-10-15)19-13-7-5-6-8-14-20-17(18)4-2;1-4-8-12-9-6-7-10-13(12)14-11(3)5-2;1-2-4-3-1;1-2/h3,8-13,18-19,27H,1,4-7,14-17H2,2H3;3-4,9-12H,1-2,5-8,13-14H2;6-7,9-10H,3-5,8H2,1-2H3;1-4H2;1-2H3/b27-19+;;;;.
What are the key properties of 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?
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 has a molecular weight of 1020.43 g/mol, XLogP of 16.00, 30 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145123261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).