4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid

C22H18O4 — CID 143547167

IUPAC4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccc(C3=C/C=C\C=C/C=C\3)cc2)cc1O
InChIInChI=1S/C22H18O4/c23-21-14-19(12-13-20(21)22(24)25)26-15-16-8-10-18(11-9-16)17-6-4-2-1-3-5-7-17/h1-14,23H,15H2,(H,24,25)/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,17-6+,17-7+
InChIKeyNCHJYDPEQWDJJS-TURNFQLBSA-N
MW346.38 g/mol
LogP4.74
Rot. Bonds5

About 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid

4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid (PubChem CID 143547167) has the molecular formula C22H18O4 and a molecular weight of 346.38 g/mol. Its IUPAC name is 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid
PubChem CID143547167
Molecular FormulaC22H18O4
Molecular Weight346.38 g/mol
Exact Mass346.12
IUPAC Name4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid
SMILESO=C(O)c1ccc(OCc2ccc(C3=C/C=C\C=C/C=C\3)cc2)cc1O
InChIInChI=1S/C22H18O4/c23-21-14-19(12-13-20(21)22(24)25)26-15-16-8-10-18(11-9-16)17-6-4-2-1-3-5-7-17/h1-14,23H,15H2,(H,24,25)/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,17-6+,17-7+
InChIKeyNCHJYDPEQWDJJS-TURNFQLBSA-N
XLogP4.74
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-hydroxy-4-[[4-(3-hydroxyphenyl)phenyl]methoxy]benzoic acid
CID 10449655
4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 90075851
4-[3-(4-carboxy-3-hydroxyphenoxy)propoxy]-2-hydroxybenzoic acid
CID 71341364
2-hydroxy-4-[[4-[(4-methylphenyl)sulfonylmethyl]phenyl]methoxy]benzoic acid
CID 19106206
butan-2-ylbenzene;4-[(4-butan-2-ylphenyl)methoxy]-2-hydroxybenzoic acid
CID 158505754
2-hydroxy-4-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 14177358
4-(2-aminoethoxy)-2-hydroxybenzoic acid
CID 18506511
2-hydroxy-4-(8-phenoxyoctoxy)benzoic acid;zinc
CID 70268719
ethane;4-phenylmethoxyphthalic acid
CID 90802135
2-hydroxy-4-(2-methylpropoxy)benzoic acid
CID 154092894
4-(2,2-difluoroethoxy)-2-hydroxybenzoic acid
CID 10242483
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid (CID 143547167) is 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid is O=C(O)c1ccc(OCc2ccc(C3=C/C=C\C=C/C=C\3)cc2)cc1O.
What is the InChIKey of 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid?
The InChIKey is NCHJYDPEQWDJJS-TURNFQLBSA-N. The full InChI is InChI=1S/C22H18O4/c23-21-14-19(12-13-20(21)22(24)25)26-15-16-8-10-18(11-9-16)17-6-4-2-1-3-5-7-17/h1-14,23H,15H2,(H,24,25)/b2-1-,3-1-,4-2-,5-3-,6-4-,7-5-,17-6+,17-7+.
What are the key properties of 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid?
4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid has a molecular weight of 346.38 g/mol, XLogP of 4.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(cyclooctatetraenyl)phenyl]methoxy]-2-hydroxybenzoic acid is sourced from PubChem (CID 143547167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).