[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate

C19H16Br4O2 — CID 54180984

IUPAC[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(C)c(Br)c2)cc1Br
InChIInChI=1S/C19H16Br4O2/c1-5-17(24)25-18-15(22)8-12(9-16(18)23)19(3,4)11-6-13(20)10(2)14(21)7-11/h5-9H,1H2,2-4H3
InChIKeyPBTRPSHZNBOUJA-UHFFFAOYSA-N
MW595.95 g/mol
LogP7.46
Rot. Bonds4

About [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate

[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate (PubChem CID 54180984) has the molecular formula C19H16Br4O2 and a molecular weight of 595.95 g/mol. Its IUPAC name is [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate.

Molecular Properties

Compound Name[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
PubChem CID54180984
Molecular FormulaC19H16Br4O2
Molecular Weight595.95 g/mol
Exact Mass591.79
IUPAC Name[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate
SMILESC=CC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(C)c(Br)c2)cc1Br
InChIInChI=1S/C19H16Br4O2/c1-5-17(24)25-18-15(22)8-12(9-16(18)23)19(3,4)11-6-13(20)10(2)14(21)7-11/h5-9H,1H2,2-4H3
InChIKeyPBTRPSHZNBOUJA-UHFFFAOYSA-N
XLogP7.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.95
LogP ≤ 57.46
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'}

Analyze [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate?
The IUPAC name of [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate (CID 54180984) is [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate.
What is the SMILES notation for [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate?
The canonical SMILES for [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate is C=CC(=O)Oc1c(Br)cc(C(C)(C)c2cc(Br)c(C)c(Br)c2)cc1Br.
What is the InChIKey of [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate?
The InChIKey is PBTRPSHZNBOUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Br4O2/c1-5-17(24)25-18-15(22)8-12(9-16(18)23)19(3,4)11-6-13(20)10(2)14(21)7-11/h5-9H,1H2,2-4H3.
What are the key properties of [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate?
[2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate has a molecular weight of 595.95 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,6-dibromo-4-[2-(3,5-dibromo-4-methylphenyl)propan-2-yl]phenyl] prop-2-enoate is sourced from PubChem (CID 54180984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).