(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide

C19H15BrO4 — CID 160844830

IUPAC(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide
SMILESCc1cccc(C#CC(=O)Oc2cc(C)c(Br)c(C)c2)c1.O=C=O
InChIInChI=1S/C18H15BrO2.CO2/c1-12-5-4-6-15(9-12)7-8-17(20)21-16-10-13(2)18(19)14(3)11-16;2-1-3/h4-6,9-11H,1-3H3;
InChIKeySIMUBOCASUPAJJ-UHFFFAOYSA-N
MW387.23 g/mol
LogP3.75
Rot. Bonds1

About (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide

(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide (PubChem CID 160844830) has the molecular formula C19H15BrO4 and a molecular weight of 387.23 g/mol. Its IUPAC name is (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide.

Molecular Properties

Compound Name(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide
PubChem CID160844830
Molecular FormulaC19H15BrO4
Molecular Weight387.23 g/mol
Exact Mass386.02
IUPAC Name(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide
SMILESCc1cccc(C#CC(=O)Oc2cc(C)c(Br)c(C)c2)c1.O=C=O
InChIInChI=1S/C18H15BrO2.CO2/c1-12-5-4-6-15(9-12)7-8-17(20)21-16-10-13(2)18(19)14(3)11-16;2-1-3/h4-6,9-11H,1-3H3;
InChIKeySIMUBOCASUPAJJ-UHFFFAOYSA-N
XLogP3.75
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 3-[3-(4-methylphenyl)phenyl]prop-2-ynoate
CID 11176110
(2,4,6-trimethylphenyl) 3-phenylprop-2-ynoate
CID 12036892
carbon dioxide;1,3-xylene
CID 160806691
bis[2-methyl-4-(3-methylphenyl)but-3-yn-2-yl] carbonate
CID 175106539
1-methyl-3-[6-(3-methylphenyl)hexa-1,3,5-triynyl]benzene
CID 58986459
3,4-dibromo-2-[2-(3-methylphenyl)ethynyl]-5-(2-phenylethynyl)selenophene
CID 71615250
2-(3-methylphenyl)ethynamine
CID 139714953
ethane;1-methyl-3,5-bis[2-(3-methylphenyl)ethynyl]benzene
CID 145152115
1-(3-methylphenyl)non-1-yn-3-one
CID 177473538
2-(4-bromo-3,5-dimethylphenoxy)-1-(2,5-dimethylphenyl)ethanone
CID 107725175
[4-[4-(hydroxymethyl)-2,6-dimethylphenyl]phenyl] 3-phenylprop-2-ynoate
CID 72545473
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide?
The IUPAC name of (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide (CID 160844830) is (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide.
What is the SMILES notation for (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide?
The canonical SMILES for (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide is Cc1cccc(C#CC(=O)Oc2cc(C)c(Br)c(C)c2)c1.O=C=O.
What is the InChIKey of (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide?
The InChIKey is SIMUBOCASUPAJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15BrO2.CO2/c1-12-5-4-6-15(9-12)7-8-17(20)21-16-10-13(2)18(19)14(3)11-16;2-1-3/h4-6,9-11H,1-3H3;.
What are the key properties of (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide?
(4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide has a molecular weight of 387.23 g/mol, XLogP of 3.75, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3,5-dimethylphenyl) 3-(3-methylphenyl)prop-2-ynoate;carbon dioxide is sourced from PubChem (CID 160844830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).