3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol

C16H13Br2Cl2NO2 — CID 70592651

IUPAC3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol
SMILESNCC(O)=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H13Br2Cl2NO2/c17-12-4-10(3-11(22)7-21)5-13(18)16(12)23-8-9-1-2-14(19)15(20)6-9/h1-6,22H,7-8,21H2
InChIKeyMMLLXPPQZIGUHW-UHFFFAOYSA-N
MW482.00 g/mol
LogP5.95
Rot. Bonds5

About 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol

3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol (PubChem CID 70592651) has the molecular formula C16H13Br2Cl2NO2 and a molecular weight of 482.00 g/mol. Its IUPAC name is 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol.

Molecular Properties

Compound Name3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol
PubChem CID70592651
Molecular FormulaC16H13Br2Cl2NO2
Molecular Weight482.00 g/mol
Exact Mass478.87
IUPAC Name3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol
SMILESNCC(O)=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H13Br2Cl2NO2/c17-12-4-10(3-11(22)7-21)5-13(18)16(12)23-8-9-1-2-14(19)15(20)6-9/h1-6,22H,7-8,21H2
InChIKeyMMLLXPPQZIGUHW-UHFFFAOYSA-N
XLogP5.95
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.00
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Analyze 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol 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

3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]benzaldehyde
CID 21211233
(E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoyl chloride
CID 91686134
methyl (E)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91686132
(Z)-2-cyano-N-cyclopentyl-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 126198645
(Z)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126252124
(Z)-2-cyano-3-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126256292
3,5-dichloro-4-[(3,4-dichlorophenyl)methoxy]phenol
CID 54127176
1-bromo-5-(bromomethyl)-2-[(3,4-dichlorophenyl)methoxy]-3-methoxybenzene
CID 43622800
(E)-3-[3-bromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enamide
CID 91684801
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 126233782
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(4-phenylpiperazine-1-carbonyl)prop-2-enenitrile
CID 124534199
(Z)-3-[3-bromo-5-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]-2-(6-methyl-1H-benzimidazol-2-yl)prop-2-enenitrile
CID 126379007

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol?
The IUPAC name of 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol (CID 70592651) is 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol.
What is the SMILES notation for 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol?
The canonical SMILES for 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol is NCC(O)=Cc1cc(Br)c(OCc2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol?
The InChIKey is MMLLXPPQZIGUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Br2Cl2NO2/c17-12-4-10(3-11(22)7-21)5-13(18)16(12)23-8-9-1-2-14(19)15(20)6-9/h1-6,22H,7-8,21H2.
What are the key properties of 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol?
3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol has a molecular weight of 482.00 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-1-en-2-ol is sourced from PubChem (CID 70592651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).