1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene

C16H15Br2ClO — CID 59557690

IUPAC1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1
InChIInChI=1S/C16H15Br2ClO/c1-2-20-14-5-3-11(4-6-14)7-12-8-15(18)13(10-17)9-16(12)19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyWEIARCOATSJICC-UHFFFAOYSA-N
MW418.56 g/mol
LogP5.99
Rot. Bonds5

About 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene

1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene (PubChem CID 59557690) has the molecular formula C16H15Br2ClO and a molecular weight of 418.56 g/mol. Its IUPAC name is 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene.

Molecular Properties

Compound Name1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
PubChem CID59557690
Molecular FormulaC16H15Br2ClO
Molecular Weight418.56 g/mol
Exact Mass415.92
IUPAC Name1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
SMILESCCOc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1
InChIInChI=1S/C16H15Br2ClO/c1-2-20-14-5-3-11(4-6-14)7-12-8-15(18)13(10-17)9-16(12)19/h3-6,8-9H,2,7,10H2,1H3
InChIKeyWEIARCOATSJICC-UHFFFAOYSA-N
XLogP5.99
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
CID 86728582
methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
CID 89453336
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
CID 161337018
7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 71076922
[2-bromo-5-chloro-4-[(4-ethylphenyl)methyl]phenyl]methoxy-trimethylsilane
CID 71680631
CID 175944134
CID 175944134
1-(bromomethyl)-4-(4-ethoxyphenoxy)benzene
CID 107086638
1-bromo-3-[(4-ethoxyphenyl)methyl]benzene
CID 46205787
2-chloro-4-ethoxy-1-ethylbenzene
CID 21064451
1-bromo-2,3-dichloro-5-ethoxybenzene
CID 171032896
(2R,4S,6R)-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-4,6-dimethyloxane;ethane
CID 143602313

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene?
The IUPAC name of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene (CID 59557690) is 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene.
What is the SMILES notation for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene?
The canonical SMILES for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene is CCOc1ccc(Cc2cc(Br)c(CBr)cc2Cl)cc1.
What is the InChIKey of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene?
The InChIKey is WEIARCOATSJICC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Br2ClO/c1-2-20-14-5-3-11(4-6-14)7-12-8-15(18)13(10-17)9-16(12)19/h3-6,8-9H,2,7,10H2,1H3.
What are the key properties of 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene?
1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene has a molecular weight of 418.56 g/mol, XLogP of 5.99, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene is sourced from PubChem (CID 59557690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).