3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

C34H31NO5 — CID 141030081

IUPAC3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C34H31NO5/c1-3-29-31(18-23(2)32(34(36)37)33(29)40-20-24-10-5-4-6-11-24)39-21-25-12-9-14-28(19-25)38-22-27-17-16-26-13-7-8-15-30(26)35-27/h4-19H,3,20-22H2,1-2H3,(H,36,37)
InChIKeyBYCBGLJTTVGWEY-UHFFFAOYSA-N
MW533.62 g/mol
LogP7.54
Rot. Bonds11

About 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid

3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (PubChem CID 141030081) has the molecular formula C34H31NO5 and a molecular weight of 533.62 g/mol. Its IUPAC name is 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.

Molecular Properties

Compound Name3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
PubChem CID141030081
Molecular FormulaC34H31NO5
Molecular Weight533.62 g/mol
Exact Mass533.22
IUPAC Name3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid
SMILESCCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OCc1ccccc1
InChIInChI=1S/C34H31NO5/c1-3-29-31(18-23(2)32(34(36)37)33(29)40-20-24-10-5-4-6-11-24)39-21-25-12-9-14-28(19-25)38-22-27-17-16-26-13-7-8-15-30(26)35-27/h4-19H,3,20-22H2,1-2H3,(H,36,37)
InChIKeyBYCBGLJTTVGWEY-UHFFFAOYSA-N
XLogP7.54
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.62
LogP ≤ 57.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid with MolForge

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Related Compounds

4-(2-{[7-(Quinolin-2-ylmethoxy)-naphthalene-2-carbonyl]-amino}-ethyl)-benzoic acid
CID 9891157
6,7,10-Trimethoxy-2-quinolin-2-ylbenzo[h]chromen-4-one
CID 141533890
S(alpha)-methyl-6-(2-quinolinylmethoxy)-2-naphthaleneacetic acid
CID 129863
Methyl 2-(3,3-dimethyl-1-phenylbutyl)-4-(quinolin-2-ylmethoxy)benzoate
CID 70696345
2-(2,4-Diethoxyphenyl)quinoline-4-carboxylic acid
CID 753136
4-(2-((7-(Quinolin-2-ylmethoxy)naphthalen-2-yl)methoxy)ethyl)benzoic acid
CID 9804436
4-[3-[7-(2-Quinolinylmethoxy)-2-naphthyloxy]propyl]benzoic acid
CID 9847235
3-{2-Methyl-4-oxo-7-[3-(quinolin-2-ylmethoxy)-benzyloxy]-chroman-2-yl}-propionic acid
CID 9935613
3-(3-(2-Quinolinylmethyloxy)phenoxymethyl)benzoic acid
CID 9952064
4-[3-(Quinolin-2-ylmethoxy)-phenoxymethyl]-benzoic acid
CID 10156907
4-oxo-2-(4-(2-(quinolin-2-yl)vinyl)phenyl)-4H-chromene-8-carboxylic acid
CID 10502162
2-[3-hydroxy-4-[(E)-3-[3-[(E)-2-quinolin-2-ylethenyl]phenyl]prop-2-enoyl]phenoxy]acetic acid
CID 10503760

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The IUPAC name of 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid (CID 141030081) is 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid.
What is the SMILES notation for 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The canonical SMILES for 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is CCc1c(OCc2cccc(OCc3ccc4ccccc4n3)c2)cc(C)c(C(=O)O)c1OCc1ccccc1.
What is the InChIKey of 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
The InChIKey is BYCBGLJTTVGWEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31NO5/c1-3-29-31(18-23(2)32(34(36)37)33(29)40-20-24-10-5-4-6-11-24)39-21-25-12-9-14-28(19-25)38-22-27-17-16-26-13-7-8-15-30(26)35-27/h4-19H,3,20-22H2,1-2H3,(H,36,37).
What are the key properties of 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid?
3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid has a molecular weight of 533.62 g/mol, XLogP of 7.54, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-2-phenylmethoxy-4-[[3-(quinolin-2-ylmethoxy)phenyl]methoxy]benzoic acid is sourced from PubChem (CID 141030081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).