ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate

C17H16BrClO3 — CID 91685998

IUPACethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Br)c1
InChIInChI=1S/C17H16BrClO3/c1-3-21-17(20)13-8-14(18)16(15(19)9-13)22-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyWBZBTLOCOPDJLQ-UHFFFAOYSA-N
MW383.67 g/mol
LogP5.17
Rot. Bonds5

About ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate

ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate (PubChem CID 91685998) has the molecular formula C17H16BrClO3 and a molecular weight of 383.67 g/mol. Its IUPAC name is ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate.

Molecular Properties

Compound Nameethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
PubChem CID91685998
Molecular FormulaC17H16BrClO3
Molecular Weight383.67 g/mol
Exact Mass382.00
IUPAC Nameethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate
SMILESCCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Br)c1
InChIInChI=1S/C17H16BrClO3/c1-3-21-17(20)13-8-14(18)16(15(19)9-13)22-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3
InChIKeyWBZBTLOCOPDJLQ-UHFFFAOYSA-N
XLogP5.17
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.67
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 3-bromo-5-chloro-4-[(2-fluorophenyl)methoxy]benzoate
CID 91685967
ethyl 3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoate
CID 91682296
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
ethyl (E)-3-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enoate
CID 91686046
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzamide
CID 91682780
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-bromo-5-chloro-4-[(2-chlorophenyl)methoxy]benzohydrazide
CID 91685973
3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91686017
N-carbamothioyl-3,5-dichloro-4-[(2-methylphenyl)methoxy]benzamide
CID 132591340
ethyl 4-methoxy-3-[(2-methylphenyl)methoxy]benzoate
CID 91681650
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
5-[3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]phenyl]-1,3,4-oxadiazol-2-amine
CID 91686188

Frequently Asked Questions

What is the IUPAC name of ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The IUPAC name of ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate (CID 91685998) is ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate.
What is the SMILES notation for ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The canonical SMILES for ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate is CCOC(=O)c1cc(Cl)c(OCc2ccccc2C)c(Br)c1.
What is the InChIKey of ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate?
The InChIKey is WBZBTLOCOPDJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrClO3/c1-3-21-17(20)13-8-14(18)16(15(19)9-13)22-10-12-7-5-4-6-11(12)2/h4-9H,3,10H2,1-2H3.
What are the key properties of ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate?
ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate has a molecular weight of 383.67 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-5-chloro-4-[(2-methylphenyl)methoxy]benzoate is sourced from PubChem (CID 91685998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).