(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate

C14H16BrO4- — CID 7832383

IUPAC(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OC
InChIInChI=1S/C14H17BrO4/c1-3-4-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/p-1/b6-5+
InChIKeyWDOADWGLUYPFEO-AATRIKPKSA-M
MW328.18 g/mol
LogP2.40
Rot. Bonds7

About (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate

(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate (PubChem CID 7832383) has the molecular formula C14H16BrO4- and a molecular weight of 328.18 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
PubChem CID7832383
Molecular FormulaC14H16BrO4-
Molecular Weight328.18 g/mol
Exact Mass327.02
IUPAC Name(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate
SMILESCCCCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OC
InChIInChI=1S/C14H17BrO4/c1-3-4-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/p-1/b6-5+
InChIKeyWDOADWGLUYPFEO-AATRIKPKSA-M
XLogP2.40
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3-bromo-4-butoxy-5-ethoxyphenyl)prop-2-enoic acid
CID 19618069
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]-5-ethoxyphenyl]prop-2-enoate
CID 42263150
3-(3-bromo-5-methoxy-4-pent-4-enoxyphenyl)prop-2-enoic acid
CID 77034145
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3-bromo-5-methoxy-4-(3-methylbutoxy)phenyl]prop-2-enoic acid
CID 43622828
3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
3-(3-bromo-4-ethoxy-5-methoxyphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 4812882
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
3-(3-bromo-5-ethoxy-4-propoxyphenyl)prop-2-enoic acid
CID 57360342
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3,5-dibromo-4-butoxybenzaldehyde
CID 103601560

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate?
The IUPAC name of (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate (CID 7832383) is (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate is CCCCOc1c(Br)cc(/C=C/C(=O)[O-])cc1OC.
What is the InChIKey of (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate?
The InChIKey is WDOADWGLUYPFEO-AATRIKPKSA-M. The full InChI is InChI=1S/C14H17BrO4/c1-3-4-7-19-14-11(15)8-10(5-6-13(16)17)9-12(14)18-2/h5-6,8-9H,3-4,7H2,1-2H3,(H,16,17)/p-1/b6-5+.
What are the key properties of (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate?
(E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate has a molecular weight of 328.18 g/mol, XLogP of 2.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-butoxy-5-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7832383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).