1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene

C18H18BrClO2 — CID 86728582

IUPAC1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1cc(Cl)c(Cc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C18H18BrClO2/c1-3-9-22-18-12-17(20)14(11-16(18)19)10-13-5-7-15(8-6-13)21-4-2/h3,5-8,11-12H,1,4,9-10H2,2H3
InChIKeySKMCZVZNSMWHFP-UHFFFAOYSA-N
MW381.70 g/mol
LogP5.66
Rot. Bonds7

About 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene

1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene (PubChem CID 86728582) has the molecular formula C18H18BrClO2 and a molecular weight of 381.70 g/mol. Its IUPAC name is 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene.

Molecular Properties

Compound Name1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
PubChem CID86728582
Molecular FormulaC18H18BrClO2
Molecular Weight381.70 g/mol
Exact Mass380.02
IUPAC Name1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene
SMILESC=CCOc1cc(Cl)c(Cc2ccc(OCC)cc2)cc1Br
InChIInChI=1S/C18H18BrClO2/c1-3-9-22-18-12-17(20)14(11-16(18)19)10-13-5-7-15(8-6-13)21-4-2/h3,5-8,11-12H,1,4,9-10H2,2H3
InChIKeySKMCZVZNSMWHFP-UHFFFAOYSA-N
XLogP5.66
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 ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene 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-bromo-2-(bromomethyl)-4-chloro-5-[(4-ethoxyphenyl)methyl]benzene
CID 59557690
methyl 2-bromo-5-chloro-4-[(4-ethoxyphenyl)methyl]benzoate
CID 89453336
(5-bromo-2-chloro-4-prop-2-enoxyphenyl)-(4-methoxyphenyl)methanol
CID 68554778
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
7-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-methyl-2,3-dihydro-1-benzofuran
CID 71076922
1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methanamine
CID 145366496
4-tert-butyl-1-chloro-2-[(4-ethoxyphenyl)methyl]benzene;methane
CID 161337018
1-bromo-4-methoxy-2-prop-2-enoxybenzene
CID 14703422
4-ethoxy-N-[(3-ethoxy-4-prop-2-enoxyphenyl)methyl]aniline
CID 126126146
1-(3,5-dibromo-4-prop-2-enoxyphenyl)-N-(4-ethoxyphenyl)methanimine
CID 126205744
4-bromo-1-chloro-2-[[4-(2-ethenoxypropoxy)phenyl]methyl]benzene
CID 59557786
1-chloro-4-methoxy-2-prop-2-enoxybenzene
CID 20701294

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene?
The IUPAC name of 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene (CID 86728582) is 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene.
What is the SMILES notation for 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene?
The canonical SMILES for 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene is C=CCOc1cc(Cl)c(Cc2ccc(OCC)cc2)cc1Br.
What is the InChIKey of 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene?
The InChIKey is SKMCZVZNSMWHFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClO2/c1-3-9-22-18-12-17(20)14(11-16(18)19)10-13-5-7-15(8-6-13)21-4-2/h3,5-8,11-12H,1,4,9-10H2,2H3.
What are the key properties of 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene?
1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene has a molecular weight of 381.70 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-chloro-5-[(4-ethoxyphenyl)methyl]-2-prop-2-enoxybenzene is sourced from PubChem (CID 86728582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).