(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

C24H21BrO4 — CID 19184950

IUPAC(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCc1ccccc1
InChIInChI=1S/C24H21BrO4/c1-17-8-11-21(20(25)14-17)29-24(26)13-10-18-9-12-22(23(15-18)27-2)28-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b13-10+
InChIKeyTZGPEKYPQIPTRP-JLHYYAGUSA-N
MW453.33 g/mol
LogP5.96
Rot. Bonds7

About (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate

(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (PubChem CID 19184950) has the molecular formula C24H21BrO4 and a molecular weight of 453.33 g/mol. Its IUPAC name is (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
PubChem CID19184950
Molecular FormulaC24H21BrO4
Molecular Weight453.33 g/mol
Exact Mass452.06
IUPAC Name(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCc1ccccc1
InChIInChI=1S/C24H21BrO4/c1-17-8-11-21(20(25)14-17)29-24(26)13-10-18-9-12-22(23(15-18)27-2)28-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b13-10+
InChIKeyTZGPEKYPQIPTRP-JLHYYAGUSA-N
XLogP5.96
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.33
LogP ≤ 55.96
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

(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221662
ethyl (Z)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 92840869
(E)-3-[3-methoxy-4-[(3-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 42314643
methyl 2-cyano-3-[3-methoxy-4-[3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyloxy]phenyl]prop-2-enoate
CID 1180283
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
methyl (E)-3-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 91684947
ethyl 3-(3-ethoxy-4-phenylmethoxyphenyl)prop-2-enoate
CID 54167741
[2-methoxy-4-[(E)-2-nitroethenyl]phenyl] (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 19175246
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407
(2-bromo-4-methylphenyl) (E)-3-(3,4-dichlorophenyl)prop-2-enoate
CID 19177086
N-[4-(3-methoxy-4-phenylmethoxyphenyl)but-3-en-2-ylidene]hydroxylamine
CID 739210
(E)-N-(2,6-dimethylphenyl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188946

Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The IUPAC name of (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate (CID 19184950) is (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate.
What is the SMILES notation for (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The canonical SMILES for (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(C)cc2Br)ccc1OCc1ccccc1.
What is the InChIKey of (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
The InChIKey is TZGPEKYPQIPTRP-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H21BrO4/c1-17-8-11-21(20(25)14-17)29-24(26)13-10-18-9-12-22(23(15-18)27-2)28-16-19-6-4-3-5-7-19/h3-15H,16H2,1-2H3/b13-10+.
What are the key properties of (2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate?
(2-bromo-4-methylphenyl) (E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoate has a molecular weight of 453.33 g/mol, XLogP of 5.96, 7 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-phenylmethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 19184950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).