(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate

C21H23O4- — CID 19421516

IUPAC(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate
SMILESCCCOc1ccc(-c2cccc(/C=C/C(=O)[O-])c2)cc1OCCC
InChIInChI=1S/C21H24O4/c1-3-12-24-19-10-9-18(15-20(19)25-13-4-2)17-7-5-6-16(14-17)8-11-21(22)23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,23)/p-1/b11-8+
InChIKeyQCWJRTNZIYGKFD-DHZHZOJOSA-M
MW339.41 g/mol
LogP3.69
Rot. Bonds9

About (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate

(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate (PubChem CID 19421516) has the molecular formula C21H23O4- and a molecular weight of 339.41 g/mol. Its IUPAC name is (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate
PubChem CID19421516
Molecular FormulaC21H23O4-
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate
SMILESCCCOc1ccc(-c2cccc(/C=C/C(=O)[O-])c2)cc1OCCC
InChIInChI=1S/C21H24O4/c1-3-12-24-19-10-9-18(15-20(19)25-13-4-2)17-7-5-6-16(14-17)8-11-21(22)23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,23)/p-1/b11-8+
InChIKeyQCWJRTNZIYGKFD-DHZHZOJOSA-M
XLogP3.69
TPSA58.59 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-(3-methoxy-4-propoxyphenyl)phenyl]-1-[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]prop-2-en-1-one
CID 19421688
(E)-3-[4-[2-(dipropylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102490
(E)-3-[4-[2-(dimethylazaniumyl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 42305081
propyl 3-(3-phenylphenyl)prop-2-enoate
CID 135124125
(E)-4-(4-methoxy-3-propoxyphenyl)-2-oxobut-3-enoic acid
CID 82161364
2-(3-ethoxy-4-propoxyphenyl)acetate
CID 7139426
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoic acid
CID 20534154
(E)-3-(3-ethoxy-4-propoxyphenyl)-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 9448246
(E)-3-[4-[2-(azepan-1-ium-1-yl)ethoxy]-3-ethoxyphenyl]prop-2-enoate
CID 39102516
(E)-3-(4-methoxy-3-propoxyphenyl)prop-2-enoyl chloride
CID 82042141
(E)-3-(3-ethoxy-4-propoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 134016624
(E)-3-[3-bromo-4-[2-(dimethylazaniumyl)ethoxy]phenyl]prop-2-enoate
CID 42255401

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate?
The IUPAC name of (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate (CID 19421516) is (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate.
What is the SMILES notation for (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate?
The canonical SMILES for (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate is CCCOc1ccc(-c2cccc(/C=C/C(=O)[O-])c2)cc1OCCC.
What is the InChIKey of (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate?
The InChIKey is QCWJRTNZIYGKFD-DHZHZOJOSA-M. The full InChI is InChI=1S/C21H24O4/c1-3-12-24-19-10-9-18(15-20(19)25-13-4-2)17-7-5-6-16(14-17)8-11-21(22)23/h5-11,14-15H,3-4,12-13H2,1-2H3,(H,22,23)/p-1/b11-8+.
What are the key properties of (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate?
(E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate has a molecular weight of 339.41 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(3,4-dipropoxyphenyl)phenyl]prop-2-enoate is sourced from PubChem (CID 19421516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).