2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene

C23H20ClNO5 — CID 58373949

IUPAC2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene
SMILESCOc1ccc(COc2ccc(N=C=O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H20ClNO5/c1-27-18-7-3-16(4-8-18)13-29-21-12-11-20(25-15-26)22(24)23(21)30-14-17-5-9-19(28-2)10-6-17/h3-12H,13-14H2,1-2H3
InChIKeyHTRHERMJSISKGU-UHFFFAOYSA-N
MW425.87 g/mol
LogP5.48
Rot. Bonds9

About 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene

2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene (PubChem CID 58373949) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene.

Molecular Properties

Compound Name2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene
PubChem CID58373949
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Name2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene
SMILESCOc1ccc(COc2ccc(N=C=O)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C23H20ClNO5/c1-27-18-7-3-16(4-8-18)13-29-21-12-11-20(25-15-26)22(24)23(21)30-14-17-5-9-19(28-2)10-6-17/h3-12H,13-14H2,1-2H3
InChIKeyHTRHERMJSISKGU-UHFFFAOYSA-N
XLogP5.48
TPSA66.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.87
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzaldehyde
CID 88918697
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methylimino-N-propylacetamide
CID 157141760
3-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]pyridine
CID 58373859
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
2-(chloromethyl)-4-methoxy-1-[(4-methoxyphenyl)methoxy]benzene
CID 43268081
1-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-3-(2H-tetrazol-5-yl)propan-1-one
CID 159938240
tert-butyl N-[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-methyliminoacetyl]-N-propylcarbamate
CID 157141761
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
tert-butyl 6-methoxy-2,3-bis[(4-methoxyphenyl)methoxy]benzoate
CID 90090423
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene?
The IUPAC name of 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene (CID 58373949) is 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene.
What is the SMILES notation for 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene?
The canonical SMILES for 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene is COc1ccc(COc2ccc(N=C=O)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene?
The InChIKey is HTRHERMJSISKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-27-18-7-3-16(4-8-18)13-29-21-12-11-20(25-15-26)22(24)23(21)30-14-17-5-9-19(28-2)10-6-17/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene?
2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene has a molecular weight of 425.87 g/mol, XLogP of 5.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-isocyanato-3,4-bis[(4-methoxyphenyl)methoxy]benzene is sourced from PubChem (CID 58373949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).