(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

C22H25BrO4 — CID 19221662

IUPAC(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCCC(C)C
InChIInChI=1S/C22H25BrO4/c1-15(2)11-12-26-20-9-6-17(14-21(20)25-4)7-10-22(24)27-19-8-5-16(3)13-18(19)23/h5-10,13-15H,11-12H2,1-4H3/b10-7+
InChIKeyZALVNTKBFYZYMP-JXMROGBWSA-N
MW433.34 g/mol
LogP5.81
Rot. Bonds8

About (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate

(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 19221662) has the molecular formula C22H25BrO4 and a molecular weight of 433.34 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID19221662
Molecular FormulaC22H25BrO4
Molecular Weight433.34 g/mol
Exact Mass432.09
IUPAC Name(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCCC(C)C
InChIInChI=1S/C22H25BrO4/c1-15(2)11-12-26-20-9-6-17(14-21(20)25-4)7-10-22(24)27-19-8-5-16(3)13-18(19)23/h5-10,13-15H,11-12H2,1-4H3/b10-7+
InChIKeyZALVNTKBFYZYMP-JXMROGBWSA-N
XLogP5.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.34
LogP ≤ 55.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671
(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221660
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 19184950
(4-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221683
(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177086
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678
ethyl (E)-3-[4-(3-hydroxyhexoxy)-3-methoxyphenyl]prop-2-enoate
CID 11450118
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
N-[2,6-di(propan-2-yl)phenyl]-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 3319250
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
N-(4-chlorophenyl)sulfonyl-N-(2,5-dimethylphenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4168796

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 19221662) is (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCCC(C)C.
What is the InChIKey of (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is ZALVNTKBFYZYMP-JXMROGBWSA-N. The full InChI is InChI=1S/C22H25BrO4/c1-15(2)11-12-26-20-9-6-17(14-21(20)25-4)7-10-22(24)27-19-8-5-16(3)13-18(19)23/h5-10,13-15H,11-12H2,1-4H3/b10-7+.
What are the key properties of (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 433.34 g/mol, XLogP of 5.81, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 19221662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).