1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene

C22H17Cl2NO2 — CID 23590504

IUPAC1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H17Cl2NO2/c1-25-13-16-9-6-12-21(26-14-17-7-2-4-10-19(17)23)22(16)27-15-18-8-3-5-11-20(18)24/h2-12H,13-15H2
InChIKeyJESAZEOLXDXXNH-UHFFFAOYSA-N
MW398.29 g/mol
LogP6.57
Rot. Bonds7

About 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene

1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene (PubChem CID 23590504) has the molecular formula C22H17Cl2NO2 and a molecular weight of 398.29 g/mol. Its IUPAC name is 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene.

Molecular Properties

Compound Name1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene
PubChem CID23590504
Molecular FormulaC22H17Cl2NO2
Molecular Weight398.29 g/mol
Exact Mass397.06
IUPAC Name1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene
SMILES[C-]#[N+]Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl
InChIInChI=1S/C22H17Cl2NO2/c1-25-13-16-9-6-12-21(26-14-17-7-2-4-10-19(17)23)22(16)27-15-18-8-3-5-11-20(18)24/h2-12H,13-15H2
InChIKeyJESAZEOLXDXXNH-UHFFFAOYSA-N
XLogP6.57
TPSA22.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.29
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2,3-bis[(2-chlorophenyl)methoxy]phenyl]methanol
CID 23590539
[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methanol
CID 4736676
2-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]ethanamine
CID 60905689
1-[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]-N-[(2-chlorophenyl)methyl]methanamine;hydrochloride
CID 17206090
1-[2,3-bis[(2-chlorophenyl)methoxy]phenyl]propane-1,2-dione
CID 23590494
2-[(2-chlorophenyl)methoxy]aniline;hydrochloride
CID 134094943
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine
CID 17206158
N-[[2-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methyl]propan-1-amine;hydrochloride
CID 17206157
1-[2-[(2-chlorophenyl)methoxy]phenyl]-N-[(2-chlorophenyl)methyl]methanamine
CID 4715632
1-[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-N-[(2-methoxyphenyl)methyl]methanamine;hydrochloride
CID 17208009
N-[[2-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 4721442
2-[(2-chlorophenyl)methoxy]-6-methylaniline
CID 43438077

Frequently Asked Questions

What is the IUPAC name of 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene?
The IUPAC name of 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene (CID 23590504) is 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene.
What is the SMILES notation for 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene?
The canonical SMILES for 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene is [C-]#[N+]Cc1cccc(OCc2ccccc2Cl)c1OCc1ccccc1Cl.
What is the InChIKey of 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene?
The InChIKey is JESAZEOLXDXXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO2/c1-25-13-16-9-6-12-21(26-14-17-7-2-4-10-19(17)23)22(16)27-15-18-8-3-5-11-20(18)24/h2-12H,13-15H2.
What are the key properties of 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene?
1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene has a molecular weight of 398.29 g/mol, XLogP of 6.57, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis[(2-chlorophenyl)methoxy]-3-(isocyanomethyl)benzene is sourced from PubChem (CID 23590504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).