3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid

C20H17ClO4 — CID 8707119

IUPAC3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H17ClO4/c1-2-24-18-11-15(20(22)23)10-17(21)19(18)25-12-14-8-5-7-13-6-3-4-9-16(13)14/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyJMVNLQHOPPWSRK-UHFFFAOYSA-N
MW356.81 g/mol
LogP5.17
Rot. Bonds6

About 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid

3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid (PubChem CID 8707119) has the molecular formula C20H17ClO4 and a molecular weight of 356.81 g/mol. Its IUPAC name is 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
PubChem CID8707119
Molecular FormulaC20H17ClO4
Molecular Weight356.81 g/mol
Exact Mass356.08
IUPAC Name3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc2ccccc12
InChIInChI=1S/C20H17ClO4/c1-2-24-18-11-15(20(22)23)10-17(21)19(18)25-12-14-8-5-7-13-6-3-4-9-16(13)14/h3-11H,2,12H2,1H3,(H,22,23)
InChIKeyJMVNLQHOPPWSRK-UHFFFAOYSA-N
XLogP5.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.81
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzoic acid
CID 91682258
3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxybenzoic acid
CID 8707086
4-[(3-bromophenyl)methoxy]-3-chloro-5-ethoxybenzoic acid
CID 91683362
3,5-dichloro-4-[(2-methylphenyl)methoxy]benzoic acid
CID 45400355
3-chloro-5-ethoxy-4-[(2-fluorophenyl)methoxy]benzoate
CID 8707056
3-chloro-5-ethoxy-4-phenylmethoxybenzoyl chloride
CID 91682357
3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxybenzoic acid
CID 8707053
3-bromo-5-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91686017
3-[[2-chloro-6-ethoxy-4-[(E)-[3-(naphthalen-1-ylmethyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 21377295
4-[(2-chlorophenyl)methoxy]-3-ethoxybenzoic acid
CID 4769645
4-methoxy-3-(naphthalen-1-ylmethoxy)benzoic acid
CID 20986648
3-chloro-4-(naphthalen-1-ylmethoxy)benzoyl chloride
CID 91683497

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid?
The IUPAC name of 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid (CID 8707119) is 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid.
What is the SMILES notation for 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid?
The canonical SMILES for 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid is CCOc1cc(C(=O)O)cc(Cl)c1OCc1cccc2ccccc12.
What is the InChIKey of 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid?
The InChIKey is JMVNLQHOPPWSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClO4/c1-2-24-18-11-15(20(22)23)10-17(21)19(18)25-12-14-8-5-7-13-6-3-4-9-16(13)14/h3-11H,2,12H2,1H3,(H,22,23).
What are the key properties of 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid?
3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid has a molecular weight of 356.81 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethoxy-4-(naphthalen-1-ylmethoxy)benzoic acid is sourced from PubChem (CID 8707119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).