1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene

C30H28N2O4 — CID 54571446

IUPAC1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene
SMILESCc1cccc(C(N=O)c2ccc(OCCOc3ccc(C(N=O)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C30H28N2O4/c1-21-5-3-7-25(19-21)29(31-33)23-9-13-27(14-10-23)35-17-18-36-28-15-11-24(12-16-28)30(32-34)26-8-4-6-22(2)20-26/h3-16,19-20,29-30H,17-18H2,1-2H3
InChIKeyZXOCCSRYMSFNDF-UHFFFAOYSA-N
MW480.56 g/mol
LogP7.47
Rot. Bonds11

About 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene

1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene (PubChem CID 54571446) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene.

Molecular Properties

Compound Name1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene
PubChem CID54571446
Molecular FormulaC30H28N2O4
Molecular Weight480.56 g/mol
Exact Mass480.20
IUPAC Name1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene
SMILESCc1cccc(C(N=O)c2ccc(OCCOc3ccc(C(N=O)c4cccc(C)c4)cc3)cc2)c1
InChIInChI=1S/C30H28N2O4/c1-21-5-3-7-25(19-21)29(31-33)23-9-13-27(14-10-23)35-17-18-36-28-15-11-24(12-16-28)30(32-34)26-8-4-6-22(2)20-26/h3-16,19-20,29-30H,17-18H2,1-2H3
InChIKeyZXOCCSRYMSFNDF-UHFFFAOYSA-N
XLogP7.47
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(4-butoxyphenyl)-(3-methylphenyl)methyl]hydrazine
CID 105284931
1-methoxy-4-[2-(3-methylphenoxy)ethoxy]benzene
CID 14047829
N-[(1R)-1-(3-methylphenyl)ethyl]-3-phenoxypropan-1-amine
CID 81361126
1-bromo-4-[4-bromo-3-(3-methylphenyl)butoxy]benzene
CID 79424337
[1-(3-methylphenyl)-3-phenoxypropyl]hydrazine
CID 105191420
1-butoxy-4-[1-chloro-2-(3-methylphenyl)ethyl]benzene
CID 63543740
2-[4-[2-[[2-hydroxy-2-(3-methylphenyl)ethyl]amino]ethoxy]phenyl]acetamide
CID 54157516
3-(3-methylphenyl)-3-(4-phenylmethoxyphenyl)propanal
CID 174459795
1-methyl-3-[4-(3-methylphenoxy)butoxy]benzene
CID 2237989
1-methoxy-4-[4-(3-methylphenoxy)butoxy]benzene
CID 2251707
3-(4-fluorophenoxy)-2-(3-methylphenyl)propanoic acid
CID 117243455
(3-methylphenyl) 4-(2-phenoxyethoxy)benzoate
CID 23011970

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene?
The IUPAC name of 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene (CID 54571446) is 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene.
What is the SMILES notation for 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene?
The canonical SMILES for 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene is Cc1cccc(C(N=O)c2ccc(OCCOc3ccc(C(N=O)c4cccc(C)c4)cc3)cc2)c1.
What is the InChIKey of 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene?
The InChIKey is ZXOCCSRYMSFNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-21-5-3-7-25(19-21)29(31-33)23-9-13-27(14-10-23)35-17-18-36-28-15-11-24(12-16-28)30(32-34)26-8-4-6-22(2)20-26/h3-16,19-20,29-30H,17-18H2,1-2H3.
What are the key properties of 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene?
1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene has a molecular weight of 480.56 g/mol, XLogP of 7.47, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[[4-[2-[4-[(3-methylphenyl)-nitrosomethyl]phenoxy]ethoxy]phenyl]-nitrosomethyl]benzene is sourced from PubChem (CID 54571446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).