ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate

C26H22O5 — CID 71500674

IUPACethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(=O)OCC)coc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C26H22O5/c1-3-29-25(27)19-14-12-18(13-15-19)23-22(26(28)30-4-2)16-31-24(23)21-11-7-9-17-8-5-6-10-20(17)21/h5-16H,3-4H2,1-2H3
InChIKeyHJMBCXZGJXKQRE-UHFFFAOYSA-N
MW414.46 g/mol
LogP6.12
Rot. Bonds6

About ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate

ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate (PubChem CID 71500674) has the molecular formula C26H22O5 and a molecular weight of 414.46 g/mol. Its IUPAC name is ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate
PubChem CID71500674
Molecular FormulaC26H22O5
Molecular Weight414.46 g/mol
Exact Mass414.15
IUPAC Nameethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(=O)OCC)coc2-c2cccc3ccccc23)cc1
InChIInChI=1S/C26H22O5/c1-3-29-25(27)19-14-12-18(13-15-19)23-22(26(28)30-4-2)16-31-24(23)21-11-7-9-17-8-5-6-10-20(17)21/h5-16H,3-4H2,1-2H3
InChIKeyHJMBCXZGJXKQRE-UHFFFAOYSA-N
XLogP6.12
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.46
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 5-methyl-4-naphthalen-1-yl-1H-pyrrole-3-carboxylate
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ethyl 2-(4-methoxycarbonylphenyl)benzoate
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CID 21467830
ethyl 4-(2-phosphanylphenyl)benzoate
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1,1'-biphenyl;diethyl benzene-1,4-dicarboxylate
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3-(4-ethoxycarbonylphenyl)-2-methylbenzoic acid
CID 53227860
3-(4-ethoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227875
ethyl 4-(2-chloro-1-benzothiophen-3-yl)benzoate
CID 45113805
ethyl 4-(9-phenylacridin-2-yl)benzoate
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ethyl 4-[2-(2-phenyl-1H-indol-3-yl)phenyl]benzoate
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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate?
The IUPAC name of ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate (CID 71500674) is ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate.
What is the SMILES notation for ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate?
The canonical SMILES for ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate is CCOC(=O)c1ccc(-c2c(C(=O)OCC)coc2-c2cccc3ccccc23)cc1.
What is the InChIKey of ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate?
The InChIKey is HJMBCXZGJXKQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O5/c1-3-29-25(27)19-14-12-18(13-15-19)23-22(26(28)30-4-2)16-31-24(23)21-11-7-9-17-8-5-6-10-20(17)21/h5-16H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate?
ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate has a molecular weight of 414.46 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-ethoxycarbonylphenyl)-5-naphthalen-1-ylfuran-3-carboxylate is sourced from PubChem (CID 71500674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).