butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate

C20H22O3 — CID 102391690

IUPACbutyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(-c2cccc(OC)c2)c1
InChIInChI=1S/C20H22O3/c1-3-4-13-23-20(21)12-11-16-7-5-8-17(14-16)18-9-6-10-19(15-18)22-2/h5-12,14-15H,3-4,13H2,1-2H3/b12-11+
InChIKeyWXWUYOWUHAZJLQ-VAWYXSNFSA-N
MW310.39 g/mol
LogP4.72
Rot. Bonds7

About butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate

butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate (PubChem CID 102391690) has the molecular formula C20H22O3 and a molecular weight of 310.39 g/mol. Its IUPAC name is butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
PubChem CID102391690
Molecular FormulaC20H22O3
Molecular Weight310.39 g/mol
Exact Mass310.16
IUPAC Namebutyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1cccc(-c2cccc(OC)c2)c1
InChIInChI=1S/C20H22O3/c1-3-4-13-23-20(21)12-11-16-7-5-8-17(14-16)18-9-6-10-19(15-18)22-2/h5-12,14-15H,3-4,13H2,1-2H3/b12-11+
InChIKeyWXWUYOWUHAZJLQ-VAWYXSNFSA-N
XLogP4.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

butyl (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 10221471
butyl 3-(4-methoxyphenyl)prop-2-enoate
CID 53421003
propyl 3-(3-butoxyphenyl)prop-2-enoate
CID 130331772
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
butyl (E)-3-[4-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]prop-2-enoate
CID 56950890
pentyl (E)-3-(3-hydroxyphenyl)prop-2-enoate
CID 134086980
butyl 3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 531643
butyl 3-(2-hydroxy-5-methoxyphenyl)prop-2-enoate
CID 70069057
(E)-3-[3-(4-methoxyphenyl)phenyl]prop-2-enoic acid
CID 11161124
butyl 3-(2-acetamido-4-methoxyphenyl)prop-2-enoate
CID 76742238
2-butoxyethyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 6450437

Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate (CID 102391690) is butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate is CCCCOC(=O)/C=C/c1cccc(-c2cccc(OC)c2)c1.
What is the InChIKey of butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is WXWUYOWUHAZJLQ-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H22O3/c1-3-4-13-23-20(21)12-11-16-7-5-8-17(14-16)18-9-6-10-19(15-18)22-2/h5-12,14-15H,3-4,13H2,1-2H3/b12-11+.
What are the key properties of butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate?
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 310.39 g/mol, XLogP of 4.72, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 102391690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).