[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

C30H31NO6 — CID 145123415

IUPAC[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C30H31NO6/c1-3-29(32)36-19-7-5-4-6-18-35-26-14-10-23(11-15-26)30(33)37-27-16-17-28(24(20-27)21-31)22-8-12-25(34-2)13-9-22/h3,8-17,20-21,31H,1,4-7,18-19H2,2H3/b31-21+
InChIKeyXOGMPTMJJGOFMV-NJZRLIGZSA-N
MW501.58 g/mol
LogP6.25
Rot. Bonds14

About [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate

[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (PubChem CID 145123415) has the molecular formula C30H31NO6 and a molecular weight of 501.58 g/mol. Its IUPAC name is [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.

Molecular Properties

Compound Name[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
PubChem CID145123415
Molecular FormulaC30H31NO6
Molecular Weight501.58 g/mol
Exact Mass501.22
IUPAC Name[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
SMILES[H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC)cc1
InChIInChI=1S/C30H31NO6/c1-3-29(32)36-19-7-5-4-6-18-35-26-14-10-23(11-15-26)30(33)37-27-16-17-28(24(20-27)21-31)22-8-12-25(34-2)13-9-22/h3,8-17,20-21,31H,1,4-7,18-19H2,2H3/b31-21+
InChIKeyXOGMPTMJJGOFMV-NJZRLIGZSA-N
XLogP6.25
TPSA94.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.58
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
6-[4-[[4-[2-methanimidoyl-4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl]phenoxy]methyl]phenoxy]hexyl prop-2-enoate
CID 129146236
[4-[4-(2-fluoroprop-2-enoyloxy)phenyl]-2,5-dimethanimidoylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235672
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
[4-(4-methanimidoylphenyl)phenyl] prop-2-enoate;[4-(4-octoxybenzoyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 90704922
[4-[4-[2-(4-methoxyphenoxy)propanoyloxy]phenyl]phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58152621
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
buta-1,3-diene;4-methoxybutyl 5-(4-methoxybenzoyl)oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 144909809
methyl 5-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoate
CID 21353450
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
(4-methoxyanilino) 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 88609531

Frequently Asked Questions

What is the IUPAC name of [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The IUPAC name of [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate (CID 145123415) is [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate.
What is the SMILES notation for [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The canonical SMILES for [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is [H]/N=C/c1cc(OC(=O)c2ccc(OCCCCCCOC(=O)C=C)cc2)ccc1-c1ccc(OC)cc1.
What is the InChIKey of [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
The InChIKey is XOGMPTMJJGOFMV-NJZRLIGZSA-N. The full InChI is InChI=1S/C30H31NO6/c1-3-29(32)36-19-7-5-4-6-18-35-26-14-10-23(11-15-26)30(33)37-27-16-17-28(24(20-27)21-31)22-8-12-25(34-2)13-9-22/h3,8-17,20-21,31H,1,4-7,18-19H2,2H3/b31-21+.
What are the key properties of [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate?
[3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate has a molecular weight of 501.58 g/mol, XLogP of 6.25, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methanimidoyl-4-(4-methoxyphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate is sourced from PubChem (CID 145123415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).