4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid

C22H21NO4 — CID 172666229

IUPAC4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
SMILESCC(Oc1ccc2cc(-c3ccc(C(=O)O)cc3)ccc2c1)C(=O)N(C)C
InChIInChI=1S/C22H21NO4/c1-14(21(24)23(2)3)27-20-11-10-18-12-17(8-9-19(18)13-20)15-4-6-16(7-5-15)22(25)26/h4-14H,1-3H3,(H,25,26)
InChIKeyRDBMHZKSLHENOJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.06
Rot. Bonds5

About 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid

4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid (PubChem CID 172666229) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
PubChem CID172666229
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid
SMILESCC(Oc1ccc2cc(-c3ccc(C(=O)O)cc3)ccc2c1)C(=O)N(C)C
InChIInChI=1S/C22H21NO4/c1-14(21(24)23(2)3)27-20-11-10-18-12-17(8-9-19(18)13-20)15-4-6-16(7-5-15)22(25)26/h4-14H,1-3H3,(H,25,26)
InChIKeyRDBMHZKSLHENOJ-UHFFFAOYSA-N
XLogP4.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R)-1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 40895940
2-(7-hydroxynaphthalen-2-yl)oxy-N,N-dimethylpropanamide
CID 43143635
2-amino-5-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107076929
N,N-dimethyl-2-(4-propanoylphenoxy)propanamide
CID 43085562
6-[4-(6-carboxynaphthalen-2-yl)phenyl]naphthalene-2-carboxylic acid
CID 175448774
4-(4-methoxycarbonyloxyphenyl)benzoic acid
CID 18328408
4-amino-3-[1-(dimethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43379835
N-methyl-2-(4-phenylphenoxy)-N-propan-2-ylpropanamide
CID 78859617
N,N-dimethyl-2-(4-nitrophenoxy)propanamide
CID 43887389
4-[1-(dimethylamino)-1-oxopropan-2-yl]oxy-3-nitrobenzoic acid
CID 43216805
2-(3-bromophenoxy)-N,N-dimethylpropanamide
CID 43085551
2-(4-cyanophenoxy)-N,N-dimethylpropanamide
CID 17400502

Frequently Asked Questions

What is the IUPAC name of 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid?
The IUPAC name of 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid (CID 172666229) is 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid.
What is the SMILES notation for 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid?
The canonical SMILES for 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid is CC(Oc1ccc2cc(-c3ccc(C(=O)O)cc3)ccc2c1)C(=O)N(C)C.
What is the InChIKey of 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid?
The InChIKey is RDBMHZKSLHENOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-14(21(24)23(2)3)27-20-11-10-18-12-17(8-9-19(18)13-20)15-4-6-16(7-5-15)22(25)26/h4-14H,1-3H3,(H,25,26).
What are the key properties of 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid?
4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid has a molecular weight of 363.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[1-(dimethylamino)-1-oxopropan-2-yl]oxynaphthalen-2-yl]benzoic acid is sourced from PubChem (CID 172666229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).