4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid

C23H17NO3 — CID 122457464

IUPAC4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2cncc(-c3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C23H17NO3/c25-23(26)18-6-7-19-13-24-14-22(21(19)12-18)17-8-10-20(11-9-17)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,25,26)
InChIKeyUDIUXGQYPTZDSM-UHFFFAOYSA-N
MW355.39 g/mol
LogP5.18
Rot. Bonds5

About 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid

4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid (PubChem CID 122457464) has the molecular formula C23H17NO3 and a molecular weight of 355.39 g/mol. Its IUPAC name is 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid.

Molecular Properties

Compound Name4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid
PubChem CID122457464
Molecular FormulaC23H17NO3
Molecular Weight355.39 g/mol
Exact Mass355.12
IUPAC Name4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid
SMILESO=C(O)c1ccc2cncc(-c3ccc(OCc4ccccc4)cc3)c2c1
InChIInChI=1S/C23H17NO3/c25-23(26)18-6-7-19-13-24-14-22(21(19)12-18)17-8-10-20(11-9-17)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,25,26)
InChIKeyUDIUXGQYPTZDSM-UHFFFAOYSA-N
XLogP5.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.39
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-phenylmethoxybenzoic acid
CID 68896574
7-phenylmethoxynaphthalene-2-carboxylic acid
CID 22243430
3-[(4-phenylphenoxy)methyl]benzoic acid
CID 18707489
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
3-(isoquinolin-7-yloxymethyl)benzoic acid
CID 155153998
4-[4-(quinolin-2-ylmethoxy)phenyl]benzoic acid
CID 168875197
4-chloro-2-(4-phenylmethoxyphenyl)benzoic acid
CID 53228734
4-phenylmethoxy-N-quinazolin-7-ylbenzamide
CID 162521669
4-phenylmethoxybenzoyl fluoride
CID 154719359
3-methyl-5-(4-phenylmethoxyphenyl)pyridine-2-carboxylic acid
CID 170838715
1-(4-phenylmethoxyphenyl)prop-2-en-1-one
CID 51050714
(4-methylphenyl)-(4-phenylmethoxyphenyl)methanone
CID 58133168

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid?
The IUPAC name of 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid (CID 122457464) is 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid.
What is the SMILES notation for 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid?
The canonical SMILES for 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid is O=C(O)c1ccc2cncc(-c3ccc(OCc4ccccc4)cc3)c2c1.
What is the InChIKey of 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid?
The InChIKey is UDIUXGQYPTZDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17NO3/c25-23(26)18-6-7-19-13-24-14-22(21(19)12-18)17-8-10-20(11-9-17)27-15-16-4-2-1-3-5-16/h1-14H,15H2,(H,25,26).
What are the key properties of 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid?
4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid has a molecular weight of 355.39 g/mol, XLogP of 5.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylmethoxyphenyl)isoquinoline-6-carboxylic acid is sourced from PubChem (CID 122457464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).