(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate

C16H11BrCl2O2 — CID 19177086

IUPAC(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H11BrCl2O2/c1-10-2-6-15(12(17)8-10)21-16(20)7-4-11-3-5-13(18)14(19)9-11/h2-9H,1H3/b7-4+
InChIKeyMAJOIXYBJRQKOQ-QPJJXVBHSA-N
MW386.07 g/mol
LogP5.68
Rot. Bonds3

About (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate

(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate (PubChem CID 19177086) has the molecular formula C16H11BrCl2O2 and a molecular weight of 386.07 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate
PubChem CID19177086
Molecular FormulaC16H11BrCl2O2
Molecular Weight386.07 g/mol
Exact Mass383.93
IUPAC Name(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate
SMILESCc1ccc(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(Br)c1
InChIInChI=1S/C16H11BrCl2O2/c1-10-2-6-15(12(17)8-10)21-16(20)7-4-11-3-5-13(18)14(19)9-11/h2-9H,1H3/b7-4+
InChIKeyMAJOIXYBJRQKOQ-QPJJXVBHSA-N
XLogP5.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.07
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221662
(Z)-3-(3,4-dichlorophenyl)-1-(4-methylphenyl)prop-2-en-1-one
CID 54602092
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 8636802
(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
propyl (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177097
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(2,4-dichlorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 774847
ethyl (E)-3-[4-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]phenyl]prop-2-enoate
CID 24529994
1,2-dichloro-4-[(Z)-2-(4-methylphenyl)ethenyl]benzene
CID 129289672
(2,4-dichlorophenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 918157
methyl (E)-3-[3-chloro-4-[(3,4-dichlorophenyl)methoxy]phenyl]prop-2-enoate
CID 91684816

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The IUPAC name of (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate (CID 19177086) is (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The canonical SMILES for (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate is Cc1ccc(OC(=O)/C=C/c2ccc(Cl)c(Cl)c2)c(Br)c1.
What is the InChIKey of (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
The InChIKey is MAJOIXYBJRQKOQ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H11BrCl2O2/c1-10-2-6-15(12(17)8-10)21-16(20)7-4-11-3-5-13(18)14(19)9-11/h2-9H,1H3/b7-4+.
What are the key properties of (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate?
(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate has a molecular weight of 386.07 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate is sourced from PubChem (CID 19177086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).