(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid

C20H18O4 — CID 57454662

IUPAC(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc2cccc(OC(C)c3ccccc3)c2o1
InChIInChI=1S/C20H18O4/c1-13(11-19(21)22)18-12-16-9-6-10-17(20(16)24-18)23-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,22)/b13-11-
InChIKeyDRFBCBSGUXCLGD-QBFSEMIESA-N
MW322.36 g/mol
LogP5.06
Rot. Bonds5

About (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid

(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid (PubChem CID 57454662) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
PubChem CID57454662
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Name(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid
SMILESC/C(=C/C(=O)O)c1cc2cccc(OC(C)c3ccccc3)c2o1
InChIInChI=1S/C20H18O4/c1-13(11-19(21)22)18-12-16-9-6-10-17(20(16)24-18)23-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,22)/b13-11-
InChIKeyDRFBCBSGUXCLGD-QBFSEMIESA-N
XLogP5.06
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.36
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-but-2-en-2-yl]-7-(1-phenylethoxy)-1-benzofuran
CID 143231057
1-morpholin-4-yl-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-en-1-one
CID 69069855
(E)-3-[7-[2-(3-fluoropropoxy)-3,5-di(propan-2-yl)phenyl]-1-benzofuran-2-yl]but-2-enoic acid
CID 10225147
4-[[2-(4-morpholin-4-yl-4-oxobut-2-en-2-yl)-1-benzofuran-7-yl]oxy]butanoic acid
CID 69063657
(Z)-3-[7-(3,5-ditert-butyl-2-ethoxyphenyl)-1-benzofuran-2-yl]but-2-enoic acid
CID 67497628
(E)-1-(7-methoxy-1-benzofuran-2-yl)-3-phenylprop-2-en-1-one
CID 8830594
4-hydroxy-8-methyl-7-(1-phenylethoxy)chromen-2-one
CID 54719972
1-(1-phenylethoxy)anthracene
CID 87845539
7-methoxy-N-(2-propan-2-yloxyphenyl)-1-benzofuran-2-carboxamide
CID 53281729
4-[[2-[4-(4-methoxyanilino)-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69076339
4-[[2-[4-[(2-ethoxy-2-oxoethyl)amino]-4-oxobut-2-en-2-yl]-1-benzofuran-7-yl]oxy]butanoic acid
CID 69064392
3-[3-bromo-4-(1-phenylethoxy)phenyl]prop-2-enoic acid
CID 77020696

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid?
The IUPAC name of (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid (CID 57454662) is (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid.
What is the SMILES notation for (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid?
The canonical SMILES for (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid is C/C(=C/C(=O)O)c1cc2cccc(OC(C)c3ccccc3)c2o1.
What is the InChIKey of (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid?
The InChIKey is DRFBCBSGUXCLGD-QBFSEMIESA-N. The full InChI is InChI=1S/C20H18O4/c1-13(11-19(21)22)18-12-16-9-6-10-17(20(16)24-18)23-14(2)15-7-4-3-5-8-15/h3-12,14H,1-2H3,(H,21,22)/b13-11-.
What are the key properties of (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid?
(Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid has a molecular weight of 322.36 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[7-(1-phenylethoxy)-1-benzofuran-2-yl]but-2-enoic acid is sourced from PubChem (CID 57454662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).