4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid

C19H20BrNO4 — CID 66611351

IUPAC4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(CN2CCOCC2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-17-11-18(25-13-14-4-2-1-3-5-14)16(19(22)23)10-15(17)12-21-6-8-24-9-7-21/h1-5,10-11H,6-9,12-13H2,(H,22,23)
InChIKeyJAPFWYGAVYFRRK-UHFFFAOYSA-N
MW406.28 g/mol
LogP3.56
Rot. Bonds6

About 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid

4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid (PubChem CID 66611351) has the molecular formula C19H20BrNO4 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid.

Molecular Properties

Compound Name4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
PubChem CID66611351
Molecular FormulaC19H20BrNO4
Molecular Weight406.28 g/mol
Exact Mass405.06
IUPAC Name4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid
SMILESO=C(O)c1cc(CN2CCOCC2)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C19H20BrNO4/c20-17-11-18(25-13-14-4-2-1-3-5-14)16(19(22)23)10-15(17)12-21-6-8-24-9-7-21/h1-5,10-11H,6-9,12-13H2,(H,22,23)
InChIKeyJAPFWYGAVYFRRK-UHFFFAOYSA-N
XLogP3.56
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704
4-morpholin-4-yl-2-phenylmethoxybenzoic acid
CID 139820308
1-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3369905
CID 131887032
CID 131887032
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
CID 171385071
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-propan-2-ylbenzamide
CID 135336988
N-[4-(morpholin-4-ylmethyl)phenyl]-2,4-bis(phenylmethoxy)-5-(3-trimethylsilylprop-2-ynyl)benzamide
CID 59829801
N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 55970132
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
2-[(4-fluorophenyl)methoxy]-N-[[2-(morpholin-4-ylmethyl)phenyl]methyl]benzamide
CID 17494490
2-bromo-5-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoic acid
CID 178077153
2-methoxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 46785387

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid?
The IUPAC name of 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid (CID 66611351) is 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid.
What is the SMILES notation for 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid?
The canonical SMILES for 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid is O=C(O)c1cc(CN2CCOCC2)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid?
The InChIKey is JAPFWYGAVYFRRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrNO4/c20-17-11-18(25-13-14-4-2-1-3-5-14)16(19(22)23)10-15(17)12-21-6-8-24-9-7-21/h1-5,10-11H,6-9,12-13H2,(H,22,23).
What are the key properties of 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid?
4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid has a molecular weight of 406.28 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(morpholin-4-ylmethyl)-2-phenylmethoxybenzoic acid is sourced from PubChem (CID 66611351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).