cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal

C43H63NO7 — CID 145312750

IUPACcyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
SMILESC1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C=C)cc1)OC.C=CC=O.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC
InChIInChI=1S/C19H26O5.C17H25NO.C4H8.C3H4O/c1-4-16-8-10-17(11-9-16)24-15-18(21-3)14-22-12-6-7-13-23-19(20)5-2;1-3-4-13-5-7-14(8-6-13)15-9-10-17(19-2)16(11-15)12-18;1-2-4-3-1;1-2-3-4/h4-5,8-11,18H,1-2,6-7,12-15H2,3H3;9-14,18H,3-8H2,1-2H3;1-4H2;2-3H,1H2/b;18-12+;;
InChIKeyAFASXSJZLBGDLU-NWZSRDPCSA-N
MW705.98 g/mol
LogP9.95
Rot. Bonds19

About cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal

cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal (PubChem CID 145312750) has the molecular formula C43H63NO7 and a molecular weight of 705.98 g/mol. Its IUPAC name is cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal.

Molecular Properties

Compound Namecyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
PubChem CID145312750
Molecular FormulaC43H63NO7
Molecular Weight705.98 g/mol
Exact Mass705.46
IUPAC Namecyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal
SMILESC1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C=C)cc1)OC.C=CC=O.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC
InChIInChI=1S/C19H26O5.C17H25NO.C4H8.C3H4O/c1-4-16-8-10-17(11-9-16)24-15-18(21-3)14-22-12-6-7-13-23-19(20)5-2;1-3-4-13-5-7-14(8-6-13)15-9-10-17(19-2)16(11-15)12-18;1-2-4-3-1;1-2-3-4/h4-5,8-11,18H,1-2,6-7,12-15H2,3H3;9-14,18H,3-8H2,1-2H3;1-4H2;2-3H,1H2/b;18-12+;;
InChIKeyAFASXSJZLBGDLU-NWZSRDPCSA-N
XLogP9.95
TPSA104.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.98
LogP ≤ 59.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[[4-[4-(4-butylcyclohexyl)cyclohexyl]-2-methanimidoylphenoxy]methyl]cyclohexane-1-carboxylate
CID 153435634
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145123365
6-[4-(4-pentylcyclohexyl)phenoxy]hexyl prop-2-enoate
CID 21036152
6-[4-[[4-(4-propylcyclohexyl)phenyl]methyl]phenoxy]hexyl prop-2-enoate
CID 59222480
[2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-(4-propylcyclohexyl)phenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 122417091
[2-methanimidoyl-4-(4-prop-2-enoyloxybenzoyl)oxyphenyl] 4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]benzoate
CID 145317820
[3-methanimidoyl-4-[(E)-3-[4-[2-prop-2-enoyloxy-3-(4-prop-2-enoyloxybutoxy)propoxy]phenyl]prop-2-enoyl]oxyphenyl] (E)-3-[4-(2,4-dimethyl-4-prop-2-enoyloxypentan-2-yl)oxyphenyl]prop-2-enoate
CID 134201114
2-[2-[2-(1,3-benzothiazol-2-ylamino)ethoxy]ethoxy]ethyl prop-2-enoate;2-(1,3-benzothiazol-2-ylamino)ethyl prop-2-enoate;6-(1,3-benzothiazol-2-ylamino)hexyl prop-2-enoate;ethane;tris(4-O-[2-methanimidoyl-4-(4-propylcyclohexyl)phenyl] 1-O-[4-(6-prop-2-enoyloxyhexoxy)phenyl] cyclohexane-1,4-dicarboxylate)
CID 160756250
4-[3-(4-methoxyphenoxy)-2-prop-2-enoyloxypropoxy]butyl prop-2-enoate
CID 145123352
[1-methanimidoyl-6-(4-pentylcyclohexyl)naphthalen-2-yl] prop-2-enoate
CID 134223143
[4-(4-propylcyclohexyl)phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 20645975
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

Frequently Asked Questions

What is the IUPAC name of cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal?
The IUPAC name of cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal (CID 145312750) is cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal.
What is the SMILES notation for cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal?
The canonical SMILES for cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal is C1CCC1.C=CC(=O)OCCCCOCC(COc1ccc(C=C)cc1)OC.C=CC=O.[H]/N=C/c1cc(C2CCC(CCC)CC2)ccc1OC.
What is the InChIKey of cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal?
The InChIKey is AFASXSJZLBGDLU-NWZSRDPCSA-N. The full InChI is InChI=1S/C19H26O5.C17H25NO.C4H8.C3H4O/c1-4-16-8-10-17(11-9-16)24-15-18(21-3)14-22-12-6-7-13-23-19(20)5-2;1-3-4-13-5-7-14(8-6-13)15-9-10-17(19-2)16(11-15)12-18;1-2-4-3-1;1-2-3-4/h4-5,8-11,18H,1-2,6-7,12-15H2,3H3;9-14,18H,3-8H2,1-2H3;1-4H2;2-3H,1H2/b;18-12+;;.
What are the key properties of cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal?
cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal has a molecular weight of 705.98 g/mol, XLogP of 9.95, 19 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;4-[3-(4-ethenylphenoxy)-2-methoxypropoxy]butyl prop-2-enoate;[2-methoxy-5-(4-propylcyclohexyl)phenyl]methanimine;prop-2-enal is sourced from PubChem (CID 145312750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).