3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

C16H10BrCl3O3 — CID 171137566

IUPAC3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C16H10BrCl3O3/c17-12-5-9(1-4-15(21)22)6-14(20)16(12)23-8-10-2-3-11(18)7-13(10)19/h1-7H,8H2,(H,21,22)
InChIKeyDIVXPJHJVYDAJG-UHFFFAOYSA-N
MW436.52 g/mol
LogP6.09
Rot. Bonds5

About 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid

3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 171137566) has the molecular formula C16H10BrCl3O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
PubChem CID171137566
Molecular FormulaC16H10BrCl3O3
Molecular Weight436.52 g/mol
Exact Mass433.89
IUPAC Name3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C16H10BrCl3O3/c17-12-5-9(1-4-15(21)22)6-14(20)16(12)23-8-10-2-3-11(18)7-13(10)19/h1-7H,8H2,(H,21,22)
InChIKeyDIVXPJHJVYDAJG-UHFFFAOYSA-N
XLogP6.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.52
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[3-chloro-4-[(2,4-dichlorophenyl)methoxy]-5-ethoxyphenyl]prop-2-enoic acid
CID 171146613
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]benzoyl chloride
CID 91685911
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enehydrazide
CID 91685179
3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 3525198
N-[(Z)-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4-chlorobenzamide
CID 126197958
3-[5-chloro-2-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 20994416
(E)-3-[3,5-dibromo-4-[[2,5-dichloro-3-(ethylamino)phenyl]methoxy]phenyl]prop-2-enoic acid
CID 69011580
(E)-3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enehydrazide
CID 91684795
3-[2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoic acid
CID 20993958
(E)-3-[3-bromo-4-[(2-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enehydrazide
CID 91686120
1,3-dibromo-5-(bromomethyl)-2-[(2,4-dichlorophenyl)methoxy]benzene
CID 107745761

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid (CID 171137566) is 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(Cl)c(OCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is DIVXPJHJVYDAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrCl3O3/c17-12-5-9(1-4-15(21)22)6-14(20)16(12)23-8-10-2-3-11(18)7-13(10)19/h1-7H,8H2,(H,21,22).
What are the key properties of 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid?
3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 436.52 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-5-chloro-4-[(2,4-dichlorophenyl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 171137566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).