4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide

C41H60N2O4 — CID 142690223

IUPAC4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide
SMILESCc1cc(Oc2ccc(C(=O)NN)c(-c3ccc(OCCC(C)CCCC(C)C)cc3)c2)c(C)cc1OCCCCCCCC(C)C
InChIInChI=1S/C41H60N2O4/c1-29(2)14-11-9-8-10-12-24-46-39-26-33(7)40(27-32(39)6)47-36-21-22-37(41(44)43-42)38(28-36)34-17-19-35(20-18-34)45-25-23-31(5)16-13-15-30(3)4/h17-22,26-31H,8-16,23-25,42H2,1-7H3,(H,43,44)
InChIKeyGMNWQKWXNLYBHM-UHFFFAOYSA-N
MW644.94 g/mol
LogP10.97
Rot. Bonds21

About 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide

4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide (PubChem CID 142690223) has the molecular formula C41H60N2O4 and a molecular weight of 644.94 g/mol. Its IUPAC name is 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide.

Molecular Properties

Compound Name4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide
PubChem CID142690223
Molecular FormulaC41H60N2O4
Molecular Weight644.94 g/mol
Exact Mass644.46
IUPAC Name4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide
SMILESCc1cc(Oc2ccc(C(=O)NN)c(-c3ccc(OCCC(C)CCCC(C)C)cc3)c2)c(C)cc1OCCCCCCCC(C)C
InChIInChI=1S/C41H60N2O4/c1-29(2)14-11-9-8-10-12-24-46-39-26-33(7)40(27-32(39)6)47-36-21-22-37(41(44)43-42)38(28-36)34-17-19-35(20-18-34)45-25-23-31(5)16-13-15-30(3)4/h17-22,26-31H,8-16,23-25,42H2,1-7H3,(H,43,44)
InChIKeyGMNWQKWXNLYBHM-UHFFFAOYSA-N
XLogP10.97
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.94
LogP ≤ 510.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3,7-dimethyloctoxy)phenyl]terephthalic acid
CID 141048785
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
[2,4-bis(3,7,11,15-tetramethylhexadecoxy)phenyl]methanol
CID 56940895
4-[4-(6-methylheptoxy)phenyl]benzamide
CID 58276365
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
3-[15-[4-[4-[15-[3-hydroxy-2-(3,7,11,15-tetramethylhexadecoxy)propoxy]pentadecoxy]phenyl]phenoxy]pentadecoxy]-2-(3,7,11,15-tetramethylhexadecoxy)propan-1-ol
CID 15487025
[4-(3,7-dimethyloctoxycarbonyl)phenyl] 4-heptoxybenzoate
CID 139882304
3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
CID 132533387
[4-(4-hydroxyphenoxy)carbonylphenyl] 4-[(3S)-3,7-dimethyloctoxy]benzoate
CID 138718417
1-(chloromethyl)-2-[4-(3,7-dimethyloctoxy)phenyl]benzene
CID 18177604
1-(3,7-dimethyloctoxy)-4-(2-ethynylphenyl)benzene
CID 101132729
1-[(3S)-3,7-dimethyloctoxy]-4-isocyanobenzene
CID 102039293

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide?
The IUPAC name of 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide (CID 142690223) is 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide.
What is the SMILES notation for 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide?
The canonical SMILES for 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide is Cc1cc(Oc2ccc(C(=O)NN)c(-c3ccc(OCCC(C)CCCC(C)C)cc3)c2)c(C)cc1OCCCCCCCC(C)C.
What is the InChIKey of 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide?
The InChIKey is GMNWQKWXNLYBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60N2O4/c1-29(2)14-11-9-8-10-12-24-46-39-26-33(7)40(27-32(39)6)47-36-21-22-37(41(44)43-42)38(28-36)34-17-19-35(20-18-34)45-25-23-31(5)16-13-15-30(3)4/h17-22,26-31H,8-16,23-25,42H2,1-7H3,(H,43,44).
What are the key properties of 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide?
4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide has a molecular weight of 644.94 g/mol, XLogP of 10.97, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-dimethyl-4-(8-methylnonoxy)phenoxy]-2-[4-(3,7-dimethyloctoxy)phenyl]benzohydrazide is sourced from PubChem (CID 142690223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).