(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate

C22H17BrCl2O4 — CID 4031936

IUPAC(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl2O4/c1-27-21-10-15(22(26)29-12-14-2-6-17(23)7-3-14)5-9-20(21)28-13-16-4-8-18(24)11-19(16)25/h2-11H,12-13H2,1H3
InChIKeyJDSMEKIIKYUGHJ-UHFFFAOYSA-N
MW496.18 g/mol
LogP6.70
Rot. Bonds7

About (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate

(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate (PubChem CID 4031936) has the molecular formula C22H17BrCl2O4 and a molecular weight of 496.18 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
PubChem CID4031936
Molecular FormulaC22H17BrCl2O4
Molecular Weight496.18 g/mol
Exact Mass493.97
IUPAC Name(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H17BrCl2O4/c1-27-21-10-15(22(26)29-12-14-2-6-17(23)7-3-14)5-9-20(21)28-13-16-4-8-18(24)11-19(16)25/h2-11H,12-13H2,1H3
InChIKeyJDSMEKIIKYUGHJ-UHFFFAOYSA-N
XLogP6.70
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.18
LogP ≤ 56.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate 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

(2,4-dichlorophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186183
[3-(trifluoromethyl)phenyl]methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 2409828
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 2409832
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126187152
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948
4-[(2,4-dichlorophenyl)methoxy]-3-methoxy-N-pentylbenzamide
CID 7964266
3-[(2,4-dichlorophenyl)methoxy]-4-methoxybenzenecarbothioamide
CID 20991411
methyl 3-bromo-4-[(2,4-dichlorophenoxy)methyl]benzoate
CID 102765334
N-[(E)-[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-ethoxy-3-methoxybenzamide
CID 126328663
(4-bromophenyl)methyl 2,4-dichlorobenzoate
CID 1218346
ethyl 3-[(4-chlorophenyl)methoxy]-4-methoxybenzoate
CID 91681694
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The IUPAC name of (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate (CID 4031936) is (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate is COc1cc(C(=O)OCc2ccc(Br)cc2)ccc1OCc1ccc(Cl)cc1Cl.
What is the InChIKey of (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
The InChIKey is JDSMEKIIKYUGHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrCl2O4/c1-27-21-10-15(22(26)29-12-14-2-6-17(23)7-3-14)5-9-20(21)28-13-16-4-8-18(24)11-19(16)25/h2-11H,12-13H2,1H3.
What are the key properties of (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate?
(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate has a molecular weight of 496.18 g/mol, XLogP of 6.70, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate is sourced from PubChem (CID 4031936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).