(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate

C19H19BrO2 — CID 6125282

IUPAC(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C19H19BrO2/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3/b10-9+
InChIKeyRMOYPDHYKWQYHC-MDZDMXLPSA-N
MW359.26 g/mol
LogP5.50
Rot. Bonds4

About (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate

(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate (PubChem CID 6125282) has the molecular formula C19H19BrO2 and a molecular weight of 359.26 g/mol. Its IUPAC name is (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
PubChem CID6125282
Molecular FormulaC19H19BrO2
Molecular Weight359.26 g/mol
Exact Mass358.06
IUPAC Name(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate
SMILESCc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1Br
InChIInChI=1S/C19H19BrO2/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3/b10-9+
InChIKeyRMOYPDHYKWQYHC-MDZDMXLPSA-N
XLogP5.50
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.26
LogP ≤ 55.50
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

[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
(4-bromo-3-methylphenyl) (E)-3-phenylprop-2-enoate
CID 922289
(2-propan-2-ylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 917922
[4-[(1,1-dioxo-1,2-benzothiazol-3-yl)amino]-5-methyl-2-propan-2-ylphenyl] (E)-3-phenylprop-2-enoate
CID 1326378
(3-chloro-4-methylphenyl) (E)-3-phenylprop-2-enoate
CID 23010742
ethane;phenyl 3-phenylprop-2-enoate
CID 90878305
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
CID 54854493
(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
CID 175409204
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963

Frequently Asked Questions

What is the IUPAC name of (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The IUPAC name of (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate (CID 6125282) is (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate.
What is the SMILES notation for (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The canonical SMILES for (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate is Cc1cc(OC(=O)/C=C/c2ccccc2)c(C(C)C)cc1Br.
What is the InChIKey of (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
The InChIKey is RMOYPDHYKWQYHC-MDZDMXLPSA-N. The full InChI is InChI=1S/C19H19BrO2/c1-13(2)16-12-17(20)14(3)11-18(16)22-19(21)10-9-15-7-5-4-6-8-15/h4-13H,1-3H3/b10-9+.
What are the key properties of (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate?
(4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate has a molecular weight of 359.26 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-5-methyl-2-propan-2-ylphenyl) (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 6125282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).