4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid

C18H18O4 — CID 82047678

IUPAC4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCCOc1cccc2c1CCC(c1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C18H18O4/c1-2-21-16-4-3-5-17-14(16)10-11-15(22-17)12-6-8-13(9-7-12)18(19)20/h3-9,15H,2,10-11H2,1H3,(H,19,20)
InChIKeyVIOLSPDVCOJSFJ-UHFFFAOYSA-N
MW298.34 g/mol
LogP3.85
Rot. Bonds4

About 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid

4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid (PubChem CID 82047678) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid.

Molecular Properties

Compound Name4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
PubChem CID82047678
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid
SMILESCCOc1cccc2c1CCC(c1ccc(C(=O)O)cc1)O2
InChIInChI=1S/C18H18O4/c1-2-21-16-4-3-5-17-14(16)10-11-15(22-17)12-6-8-13(9-7-12)18(19)20/h3-9,15H,2,10-11H2,1H3,(H,19,20)
InChIKeyVIOLSPDVCOJSFJ-UHFFFAOYSA-N
XLogP3.85
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzoic acid;1-ethoxy-9H-xanthene
CID 67134400
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4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoic acid;methyl 4-[[1-[[4-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]phenyl]methyl]piperidin-4-yl]methyl]benzoate
CID 159934450
3-(7-ethyl-3,4-dihydro-2H-chromen-2-yl)benzoic acid
CID 82047637
4-cyclohexyl-3-ethoxybenzoic acid
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4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
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4-[(2S)-oxiran-2-yl]benzoic acid
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calcium;carbonic acid;hydride;2-phenyl-3,4-dihydro-2H-chromene
CID 175471981
2-(4-ethoxy-2,3-dihydroindol-1-yl)acetic acid
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ethyl (2E)-2-(5-phenyloxolan-2-ylidene)acetate
CID 117046633
2-[3,4-bis(phenylmethoxy)phenyl]-5,7-bis(phenylmethoxy)-3,4-dihydro-2H-chromene;1-cyclobutylpropan-1-one
CID 143387100
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The IUPAC name of 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid (CID 82047678) is 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid.
What is the SMILES notation for 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The canonical SMILES for 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid is CCOc1cccc2c1CCC(c1ccc(C(=O)O)cc1)O2.
What is the InChIKey of 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
The InChIKey is VIOLSPDVCOJSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4/c1-2-21-16-4-3-5-17-14(16)10-11-15(22-17)12-6-8-13(9-7-12)18(19)20/h3-9,15H,2,10-11H2,1H3,(H,19,20).
What are the key properties of 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid?
4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid has a molecular weight of 298.34 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethoxy-3,4-dihydro-2H-chromen-2-yl)benzoic acid is sourced from PubChem (CID 82047678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).