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

C21H23BrO4 — CID 19221660

IUPAC(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(Br)cc2)ccc1OCCC(C)C
InChIInChI=1S/C21H23BrO4/c1-15(2)12-13-25-19-10-4-16(14-20(19)24-3)5-11-21(23)26-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3/b11-5+
InChIKeyMIHAZHPDNKSKJU-VZUCSPMQSA-N
MW419.32 g/mol
LogP5.50
Rot. Bonds8

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

(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (PubChem CID 19221660) has the molecular formula C21H23BrO4 and a molecular weight of 419.32 g/mol. Its IUPAC name is (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
PubChem CID19221660
Molecular FormulaC21H23BrO4
Molecular Weight419.32 g/mol
Exact Mass418.08
IUPAC Name(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)Oc2ccc(Br)cc2)ccc1OCCC(C)C
InChIInChI=1S/C21H23BrO4/c1-15(2)12-13-25-19-10-4-16(14-20(19)24-3)5-11-21(23)26-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3/b11-5+
InChIKeyMIHAZHPDNKSKJU-VZUCSPMQSA-N
XLogP5.50
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.32
LogP ≤ 55.50
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-acetylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221683
[4-(4-methylphenyl)phenyl] (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221671
(2-bromo-4-methylphenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 19221662
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965
(4-methoxyphenyl) (E)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 19184908
(E)-N-tert-butyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201281
(4-tert-butylphenyl) (E)-3-(3-methoxy-4-propoxyphenyl)prop-2-enoate
CID 19173379
(4-methoxyphenyl) (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 18280499
(4-methoxyphenyl) 3-(3,4-diethoxyphenyl)prop-2-enoate
CID 732910
(6-bromonaphthalen-2-yl) 3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 4237289
(E)-N-cyclohexyl-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 19201331
N-(4-iodophenyl)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4590678

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The IUPAC name of (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate (CID 19221660) is (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The canonical SMILES for (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is COc1cc(/C=C/C(=O)Oc2ccc(Br)cc2)ccc1OCCC(C)C.
What is the InChIKey of (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
The InChIKey is MIHAZHPDNKSKJU-VZUCSPMQSA-N. The full InChI is InChI=1S/C21H23BrO4/c1-15(2)12-13-25-19-10-4-16(14-20(19)24-3)5-11-21(23)26-18-8-6-17(22)7-9-18/h4-11,14-15H,12-13H2,1-3H3/b11-5+.
What are the key properties of (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate?
(4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate has a molecular weight of 419.32 g/mol, XLogP of 5.50, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) (E)-3-[3-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 19221660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).