benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate

C38H45NO4 — CID 153466779

IUPACbenzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate
SMILESCc1ccc(OCCCN(C)c2c(C(C)C)cc(C)cc2C(C)C)c(-c2cccc(C(=O)OCc3ccccc3)c2O)c1
InChIInChI=1S/C38H45NO4/c1-25(2)32-22-28(6)23-33(26(3)4)36(32)39(7)19-12-20-42-35-18-17-27(5)21-34(35)30-15-11-16-31(37(30)40)38(41)43-24-29-13-9-8-10-14-29/h8-11,13-18,21-23,25-26,40H,12,19-20,24H2,1-7H3
InChIKeyXGPPEGBLHLCXAU-UHFFFAOYSA-N
MW579.78 g/mol
LogP9.19
Rot. Bonds12

About benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate

benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate (PubChem CID 153466779) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate.

Molecular Properties

Compound Namebenzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate
PubChem CID153466779
Molecular FormulaC38H45NO4
Molecular Weight579.78 g/mol
Exact Mass579.33
IUPAC Namebenzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate
SMILESCc1ccc(OCCCN(C)c2c(C(C)C)cc(C)cc2C(C)C)c(-c2cccc(C(=O)OCc3ccccc3)c2O)c1
InChIInChI=1S/C38H45NO4/c1-25(2)32-22-28(6)23-33(26(3)4)36(32)39(7)19-12-20-42-35-18-17-27(5)21-34(35)30-15-11-16-31(37(30)40)38(41)43-24-29-13-9-8-10-14-29/h8-11,13-18,21-23,25-26,40H,12,19-20,24H2,1-7H3
InChIKeyXGPPEGBLHLCXAU-UHFFFAOYSA-N
XLogP9.19
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 59.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-hydroxy-5-methyl-3-[5-methyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]benzoate
CID 153466684
2-[5-ethyl-2-[3-[N-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
CID 153466682
benzyl 2-hydroxy-5-methyl-3-phenylbenzoate
CID 59014793
methyl 2-hydroxy-3-(2-phenylmethoxycarbonylphenyl)benzoate
CID 169094954
2-[5-ethyl-2-[3-[4-methyl-2,6-di(propan-2-yl)anilino]propoxy]phenyl]-6-phenylphenol
CID 153466754
benzyl 2-hydroxy-3-methoxybenzoate
CID 18075523
(4-methylphenyl)methyl 2-hydroxy-3-methylbenzoate
CID 7840399
benzyl 2,4-dimethylbenzoate;dihydrochloride
CID 156703415
(1S)-1-[5-methyl-2-(3-phenylpropoxy)phenyl]ethanol
CID 78933854
[2,6-di(propan-2-yl)phenyl]-[3-[2-(2-hydroxyphenyl)-4-methylphenoxy]propyl]azanide;methanidylbenzene;zirconium(3+)
CID 153466703
2-methylpropyl 2-[(4-methylphenyl)methoxy]benzoate
CID 82186357
1-(5-methyl-2-phenylmethoxyphenyl)-2-propan-2-ylsulfanylethanone
CID 82051831

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate?
The IUPAC name of benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate (CID 153466779) is benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate.
What is the SMILES notation for benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate?
The canonical SMILES for benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate is Cc1ccc(OCCCN(C)c2c(C(C)C)cc(C)cc2C(C)C)c(-c2cccc(C(=O)OCc3ccccc3)c2O)c1.
What is the InChIKey of benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate?
The InChIKey is XGPPEGBLHLCXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45NO4/c1-25(2)32-22-28(6)23-33(26(3)4)36(32)39(7)19-12-20-42-35-18-17-27(5)21-34(35)30-15-11-16-31(37(30)40)38(41)43-24-29-13-9-8-10-14-29/h8-11,13-18,21-23,25-26,40H,12,19-20,24H2,1-7H3.
What are the key properties of benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate?
benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate has a molecular weight of 579.78 g/mol, XLogP of 9.19, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[2-[3-[N,4-dimethyl-2,6-di(propan-2-yl)anilino]propoxy]-5-methylphenyl]-2-hydroxybenzoate is sourced from PubChem (CID 153466779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).