[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate

C37H43NO5 — CID 134235659

IUPAC[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
SMILES[H]/N=C/C1(c2ccc(CCCCC)cc2)CCC(OC(=O)c2ccc(-c3ccc(OCCCOC(=O)C=C)cc3)cc2)CC1
InChIInChI=1S/C37H43NO5/c1-3-5-6-8-28-9-17-32(18-10-28)37(27-38)23-21-34(22-24-37)43-36(40)31-13-11-29(12-14-31)30-15-19-33(20-16-30)41-25-7-26-42-35(39)4-2/h4,9-20,27,34,38H,2-3,5-8,21-26H2,1H3/b38-27+
InChIKeyVFVGUYDBVLKWQG-ACPRRRJJSA-N
MW581.75 g/mol
LogP8.27
Rot. Bonds15

About [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate

[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate (PubChem CID 134235659) has the molecular formula C37H43NO5 and a molecular weight of 581.75 g/mol. Its IUPAC name is [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate.

Molecular Properties

Compound Name[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
PubChem CID134235659
Molecular FormulaC37H43NO5
Molecular Weight581.75 g/mol
Exact Mass581.31
IUPAC Name[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate
SMILES[H]/N=C/C1(c2ccc(CCCCC)cc2)CCC(OC(=O)c2ccc(-c3ccc(OCCCOC(=O)C=C)cc3)cc2)CC1
InChIInChI=1S/C37H43NO5/c1-3-5-6-8-28-9-17-32(18-10-28)37(27-38)23-21-34(22-24-37)43-36(40)31-13-11-29(12-14-31)30-15-19-33(20-16-30)41-25-7-26-42-35(39)4-2/h4,9-20,27,34,38H,2-3,5-8,21-26H2,1H3/b38-27+
InChIKeyVFVGUYDBVLKWQG-ACPRRRJJSA-N
XLogP8.27
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.75
LogP ≤ 58.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-octylbenzoate
CID 118216311
[4-(4-hexylphenoxy)carbonylcyclohexyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 118528796
3-[4-[4-(7-pentyl-9H-fluoren-2-yl)phenyl]phenoxy]propyl prop-2-enoate
CID 23527476
[4-(4-ethylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate;pentakis([4-(4-methylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate);[4-(4-pentylphenoxy)carbonylphenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 158853417
2-[2-[2-[2-[2-[2-[2-(4-octylphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 100992588
6-[4-[5-[4-(4-pentylphenyl)phenyl]-1,3,4-oxadiazol-2-yl]phenoxy]hexyl prop-2-enoate
CID 87610857
[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
CID 54429328
[4-[6-[4-[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methoxy]phenyl]phenoxy]hexoxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexyl)benzoate
CID 20724288
[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90704922
2-[5-(4-heptylphenyl)-2-[4-(2-hydroxyethoxy)phenyl]phenyl]ethyl prop-2-enoate
CID 134193675
(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

Frequently Asked Questions

What is the IUPAC name of [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The IUPAC name of [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate (CID 134235659) is [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate.
What is the SMILES notation for [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The canonical SMILES for [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate is [H]/N=C/C1(c2ccc(CCCCC)cc2)CCC(OC(=O)c2ccc(-c3ccc(OCCCOC(=O)C=C)cc3)cc2)CC1.
What is the InChIKey of [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
The InChIKey is VFVGUYDBVLKWQG-ACPRRRJJSA-N. The full InChI is InChI=1S/C37H43NO5/c1-3-5-6-8-28-9-17-32(18-10-28)37(27-38)23-21-34(22-24-37)43-36(40)31-13-11-29(12-14-31)30-15-19-33(20-16-30)41-25-7-26-42-35(39)4-2/h4,9-20,27,34,38H,2-3,5-8,21-26H2,1H3/b38-27+.
What are the key properties of [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate?
[4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate has a molecular weight of 581.75 g/mol, XLogP of 8.27, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methanimidoyl-4-(4-pentylphenyl)cyclohexyl] 4-[4-(3-prop-2-enoyloxypropoxy)phenyl]benzoate is sourced from PubChem (CID 134235659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).