4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene

C18H18BrClO2 — CID 59557755

IUPAC4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
SMILESClc1ccc(Br)cc1Cc1ccc(OCCOC2CC2)cc1
InChIInChI=1S/C18H18BrClO2/c19-15-3-8-18(20)14(12-15)11-13-1-4-16(5-2-13)21-9-10-22-17-6-7-17/h1-5,8,12,17H,6-7,9-11H2
InChIKeyRMJWBNIWLGMQDS-UHFFFAOYSA-N
MW381.70 g/mol
LogP5.25
Rot. Bonds7

About 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene

4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene (PubChem CID 59557755) has the molecular formula C18H18BrClO2 and a molecular weight of 381.70 g/mol. Its IUPAC name is 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene.

Molecular Properties

Compound Name4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
PubChem CID59557755
Molecular FormulaC18H18BrClO2
Molecular Weight381.70 g/mol
Exact Mass380.02
IUPAC Name4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene
SMILESClc1ccc(Br)cc1Cc1ccc(OCCOC2CC2)cc1
InChIInChI=1S/C18H18BrClO2/c19-15-3-8-18(20)14(12-15)11-13-1-4-16(5-2-13)21-9-10-22-17-6-7-17/h1-5,8,12,17H,6-7,9-11H2
InChIKeyRMJWBNIWLGMQDS-UHFFFAOYSA-N
XLogP5.25
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.70
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(5-bromo-2-chlorophenyl)methyl]phenoxy]ethanol
CID 59557784
(2R,4R)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]hexane-1,2,4,6-tetrol
CID 130305846
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]oxan-2-yl]methanamine
CID 176944268
(2S,5S)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 144780112
4-bromo-1-chloro-2-[(4-phenylmethoxyphenyl)methyl]benzene
CID 66875668
(3S)-6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-2-(hydroxymethyl)oxane-3,4-diol
CID 134485158
(3R,4S,5S,6R)-2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-2,3,4,5-tetrol
CID 122415252
4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene
CID 59557786
2-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-6-(difluoromethoxy)oxan-4-ol;methanol
CID 144747158
2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]-4-methyl-1-propan-2-ylbenzene
CID 123373823
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-(2-cyclohexyloxyethoxy)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 56683501
[6-[4-chloro-3-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]phenyl]-4-phenylmethoxyoxan-2-yl]methanol
CID 77386917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene?
The IUPAC name of 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene (CID 59557755) is 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene.
What is the SMILES notation for 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene?
The canonical SMILES for 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene is Clc1ccc(Br)cc1Cc1ccc(OCCOC2CC2)cc1.
What is the InChIKey of 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene?
The InChIKey is RMJWBNIWLGMQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO2/c19-15-3-8-18(20)14(12-15)11-13-1-4-16(5-2-13)21-9-10-22-17-6-7-17/h1-5,8,12,17H,6-7,9-11H2.
What are the key properties of 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene?
4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene has a molecular weight of 381.70 g/mol, XLogP of 5.25, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-chloro-2-[[4-(2-cyclopropyloxyethoxy)phenyl]methyl]benzene is sourced from PubChem (CID 59557755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).