4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid

C16H14BrClO4 — CID 91683362

IUPAC4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-13(18)15(14)22-9-10-4-3-5-12(17)6-10/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyVLSMRSWYGARPNZ-UHFFFAOYSA-N
MW385.64 g/mol
LogP4.78
Rot. Bonds6

About 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid

4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid (PubChem CID 91683362) has the molecular formula C16H14BrClO4 and a molecular weight of 385.64 g/mol. Its IUPAC name is 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid.

Molecular Properties

Compound Name4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
PubChem CID91683362
Molecular FormulaC16H14BrClO4
Molecular Weight385.64 g/mol
Exact Mass383.98
IUPAC Name4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc(Br)c1
InChIInChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-13(18)15(14)22-9-10-4-3-5-12(17)6-10/h3-8H,2,9H2,1H3,(H,19,20)
InChIKeyVLSMRSWYGARPNZ-UHFFFAOYSA-N
XLogP4.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.64
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzonitrile
CID 91683301
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
CID 8707119
4-[(3-bromophenyl)methoxy]-3-iodo-5-methoxybenzoic acid
CID 91683343
3-chloro-5-ethoxy-4-phenylmethoxybenzenecarbothioamide
CID 22685956
(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)-piperidin-1-ylmethanone
CID 2302016
3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
3-chloro-5-methoxy-4-[[3-[(2-methylpropan-2-yl)oxy]phenyl]methoxy]benzoic acid
CID 142600538
3-[(3-bromophenyl)methoxy]-4-methylbenzoic acid
CID 63464346
[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methanol
CID 28898339
[3-chloro-5-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-piperidin-1-ylmethanethione
CID 4042855

Frequently Asked Questions

What is the IUPAC name of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid?
The IUPAC name of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid (CID 91683362) is 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid.
What is the SMILES notation for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid?
The canonical SMILES for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc(Br)c1.
What is the InChIKey of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid?
The InChIKey is VLSMRSWYGARPNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClO4/c1-2-21-14-8-11(16(19)20)7-13(18)15(14)22-9-10-4-3-5-12(17)6-10/h3-8H,2,9H2,1H3,(H,19,20).
What are the key properties of 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid?
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid has a molecular weight of 385.64 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid is sourced from PubChem (CID 91683362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).