[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate

C27H29NO5 — CID 145109612

IUPAC[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
SMILES[H]/N=C/c1cc(-c2ccc(CCC)cc2)ccc1OC(=O)c1ccc(OCCOCCO)cc1
InChIInChI=1S/C27H29NO5/c1-2-3-20-4-6-21(7-5-20)23-10-13-26(24(18-23)19-28)33-27(30)22-8-11-25(12-9-22)32-17-16-31-15-14-29/h4-13,18-19,28-29H,2-3,14-17H2,1H3/b28-19+
InChIKeyPJGBZIIUJCVGRR-TURZUDJPSA-N
MW447.53 g/mol
LogP4.91
Rot. Bonds12

About [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate

[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate (PubChem CID 145109612) has the molecular formula C27H29NO5 and a molecular weight of 447.53 g/mol. Its IUPAC name is [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate.

Molecular Properties

Compound Name[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
PubChem CID145109612
Molecular FormulaC27H29NO5
Molecular Weight447.53 g/mol
Exact Mass447.20
IUPAC Name[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
SMILES[H]/N=C/c1cc(-c2ccc(CCC)cc2)ccc1OC(=O)c1ccc(OCCOCCO)cc1
InChIInChI=1S/C27H29NO5/c1-2-3-20-4-6-21(7-5-20)23-10-13-26(24(18-23)19-28)33-27(30)22-8-11-25(12-9-22)32-17-16-31-15-14-29/h4-13,18-19,28-29H,2-3,14-17H2,1H3/b28-19+
InChIKeyPJGBZIIUJCVGRR-TURZUDJPSA-N
XLogP4.91
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 54.91
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-butoxyphenyl) 4-(4-propylphenyl)benzoate
CID 54364439
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
[2-methanimidoyl-4-(2-methoxyethyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 145093741
(4-methoxyphenyl) 4-[2-(2-hydroxyethoxy)ethoxy]benzoate
CID 71428362
2-prop-2-enoyloxyethyl 4-[3-methyl-4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]benzoyl]oxyphenyl]benzoate
CID 166512669
1,3-benzothiazol-2-amine;[2-methanimidoyl-4-[2-[4-(4-pentylphenyl)phenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 157491703
methyl 4-[4-(4-propylphenyl)phenyl]benzoate
CID 142331537
methyl 4-[2-fluoro-4-(4-propylphenyl)phenyl]benzoate
CID 142331656
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041
[4-(4-hexylphenyl)phenyl] 4-hexoxybenzoate
CID 54172347
methyl 4-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]benzoate
CID 122582432
[5-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 134235678

Frequently Asked Questions

What is the IUPAC name of [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate?
The IUPAC name of [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate (CID 145109612) is [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate.
What is the SMILES notation for [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate?
The canonical SMILES for [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate is [H]/N=C/c1cc(-c2ccc(CCC)cc2)ccc1OC(=O)c1ccc(OCCOCCO)cc1.
What is the InChIKey of [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate?
The InChIKey is PJGBZIIUJCVGRR-TURZUDJPSA-N. The full InChI is InChI=1S/C27H29NO5/c1-2-3-20-4-6-21(7-5-20)23-10-13-26(24(18-23)19-28)33-27(30)22-8-11-25(12-9-22)32-17-16-31-15-14-29/h4-13,18-19,28-29H,2-3,14-17H2,1H3/b28-19+.
What are the key properties of [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate?
[2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate has a molecular weight of 447.53 g/mol, XLogP of 4.91, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methanimidoyl-4-(4-propylphenyl)phenyl] 4-[2-(2-hydroxyethoxy)ethoxy]benzoate is sourced from PubChem (CID 145109612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).