3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid

C21H19ClO4 — CID 122185445

IUPAC3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C21H19ClO4/c1-2-25-20(13-21(23)24)14-7-9-15(10-8-14)26-19-12-11-18(22)16-5-3-4-6-17(16)19/h3-12,20H,2,13H2,1H3,(H,23,24)
InChIKeySDBYHMMVUKTDNS-UHFFFAOYSA-N
MW370.83 g/mol
LogP5.84
Rot. Bonds7

About 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid

3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid (PubChem CID 122185445) has the molecular formula C21H19ClO4 and a molecular weight of 370.83 g/mol. Its IUPAC name is 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid.

Molecular Properties

Compound Name3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid
PubChem CID122185445
Molecular FormulaC21H19ClO4
Molecular Weight370.83 g/mol
Exact Mass370.10
IUPAC Name3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid
SMILESCCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c3ccccc23)cc1
InChIInChI=1S/C21H19ClO4/c1-2-25-20(13-21(23)24)14-7-9-15(10-8-14)26-19-12-11-18(22)16-5-3-4-6-17(16)19/h3-12,20H,2,13H2,1H3,(H,23,24)
InChIKeySDBYHMMVUKTDNS-UHFFFAOYSA-N
XLogP5.84
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.83
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(6-Chloro-4-hydroxy-2-methyl-3,4-dihydro-2H-benzo[h]chromen-4-yl)-acetic acid
CID 13850156
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-methyl-phenyl}-propionic acid
CID 16085985
(R)-3-{4-[3-(4-chloro-2-phenoxy-phenoxy)-butoxy]-2-ethyl-phenyl}-propionic acid
CID 16085988
(3S)-3-[4-[[(1R)-4-chloro-2,3-dihydro-1H-inden-1-yl]oxy]phenyl]-3-ethoxypropanoic acid
CID 45107311
(3S)-3-ethoxy-3-[4-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]oxy]phenyl]propanoic acid
CID 67058273
3-[4-[(3-Chlorophenyl)methoxy]phenyl]-3-ethoxypropanoic acid
CID 122185436
Methyl 2-(4-chloronaphthalen-1-yl)oxy-2-[4-(4-chlorophenoxy)phenyl]acetate
CID 12531848
Methyl alpha-(1-naphthoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531863
Methyl 2-[4-(4-chlorophenoxy)phenyl]-2-(3,4-dimethylphenoxy)acetate
CID 12531864
Methyl alpha-(5,6,7,8-tetrahydro-1-naphthoxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531865
Methyl alpha-(2-naphthyloxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531867
Methyl alpha-(5,6,7,8-tetrahydro-2-naphthyloxy)-alpha-[p-(p-chlorophenoxy)phenyl]acetate
CID 12531869

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid?
The IUPAC name of 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid (CID 122185445) is 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid.
What is the SMILES notation for 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid?
The canonical SMILES for 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid is CCOC(CC(=O)O)c1ccc(Oc2ccc(Cl)c3ccccc23)cc1.
What is the InChIKey of 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid?
The InChIKey is SDBYHMMVUKTDNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO4/c1-2-25-20(13-21(23)24)14-7-9-15(10-8-14)26-19-12-11-18(22)16-5-3-4-6-17(16)19/h3-12,20H,2,13H2,1H3,(H,23,24).
What are the key properties of 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid?
3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid has a molecular weight of 370.83 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-chloronaphthalen-1-yl)oxyphenyl]-3-ethoxypropanoic acid is sourced from PubChem (CID 122185445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).