1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene

C20H20N2O4 — CID 130387877

IUPAC1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
SMILESCOc1cc(CCCCc2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIInChI=1S/C20H20N2O4/c1-25-19-11-15(7-9-17(19)21-13-23)5-3-4-6-16-8-10-18(22-14-24)20(12-16)26-2/h7-12H,3-6H2,1-2H3
InChIKeyQBINLIIRHWKRLC-UHFFFAOYSA-N
MW352.39 g/mol
LogP4.20
Rot. Bonds9

About 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene

1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene (PubChem CID 130387877) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
PubChem CID130387877
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene
SMILESCOc1cc(CCCCc2ccc(N=C=O)c(OC)c2)ccc1N=C=O
InChIInChI=1S/C20H20N2O4/c1-25-19-11-15(7-9-17(19)21-13-23)5-3-4-6-16-8-10-18(22-14-24)20(12-16)26-2/h7-12H,3-6H2,1-2H3
InChIKeyQBINLIIRHWKRLC-UHFFFAOYSA-N
XLogP4.20
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 54.20
H-Bond Donors ≤ 50
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': 'isocyanate', 'substructure': 'N/A'}

Analyze 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-isocyanato-2-[(4-isocyanato-3-methoxyphenyl)methyl]-3-methoxybenzene
CID 87276451
2-ethyl-4-(3-isocyanatopropyl)-1-methoxybenzene
CID 95442871
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
2-iodo-4-[4-(3-iodo-4-methoxyphenyl)butyl]-1-methoxybenzene
CID 71345262
5-[4-(3-hydroxy-4-methoxyphenyl)butyl]-2-methoxyphenol
CID 57066187
(4-isocyanato-2-methoxyphenyl)-(4-isocyanato-3-methylphenyl)diazene
CID 21242740
[4-[4-[4-(4-acetyloxy-3-methoxyphenyl)butoxy]butyl]-2-methoxyphenyl] acetate
CID 156696041
6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
4-[9-(3,4-dimethoxyphenyl)nonyl]phenol
CID 10736998
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene?
The IUPAC name of 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene (CID 130387877) is 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene.
What is the SMILES notation for 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene?
The canonical SMILES for 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene is COc1cc(CCCCc2ccc(N=C=O)c(OC)c2)ccc1N=C=O.
What is the InChIKey of 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene?
The InChIKey is QBINLIIRHWKRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-25-19-11-15(7-9-17(19)21-13-23)5-3-4-6-16-8-10-18(22-14-24)20(12-16)26-2/h7-12H,3-6H2,1-2H3.
What are the key properties of 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene?
1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene has a molecular weight of 352.39 g/mol, XLogP of 4.20, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-[4-(4-isocyanato-3-methoxyphenyl)butyl]-2-methoxybenzene is sourced from PubChem (CID 130387877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).