2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid

C25H26N2O4 — CID 172848819

IUPAC2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid
SMILESCCC(Oc1cc2ccccc2cc1-c1nc2ccc(N(CC)CC)cc2o1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-4-21(25(28)29)30-22-14-17-10-8-7-9-16(17)13-19(22)24-26-20-12-11-18(15-23(20)31-24)27(5-2)6-3/h7-15,21H,4-6H2,1-3H3,(H,28,29)
InChIKeyLCHCDDXDNAGRPK-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.74
Rot. Bonds8

About 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid

2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid (PubChem CID 172848819) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid.

Molecular Properties

Compound Name2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid
PubChem CID172848819
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid
SMILESCCC(Oc1cc2ccccc2cc1-c1nc2ccc(N(CC)CC)cc2o1)C(=O)O
InChIInChI=1S/C25H26N2O4/c1-4-21(25(28)29)30-22-14-17-10-8-7-9-16(17)13-19(22)24-26-20-12-11-18(15-23(20)31-24)27(5-2)6-3/h7-15,21H,4-6H2,1-3H3,(H,28,29)
InChIKeyLCHCDDXDNAGRPK-UHFFFAOYSA-N
XLogP5.74
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-propan-2-yl-1,3-benzoxazol-6-yl)oxy]butanoic acid
CID 117098396
N,N-diethyl-7-phenyliminophenoxazin-3-amine
CID 22950317
7-(diethylamino)-1,4-difluoro-2-phenylphenoxazin-3-one
CID 15808261
N,N-diethyl-7-iminonaphtho[2,3-a]phenoxazin-3-amine
CID 142048774
4-(benzylamino)-8-(diethylamino)chromeno[2,3-d]pyrimidin-2-one
CID 11176277
2-[2-(2-methoxyphenyl)-1,3-benzoxazol-6-yl]acetic acid
CID 82036591
N-ethyl-N-(2-methyl-1,3-benzoxazol-6-yl)benzamide
CID 175868815
ethyl 2-[2-(1,3-benzoxazol-2-yl)-4-bromophenoxy]-2-phenylacetate
CID 23540864
4-(butan-2-ylamino)-8-(diethylamino)chromeno[2,3-d]pyrimidin-2-one
CID 11484586
9-(diethylamino)-5-oxo-N-phenylbenzo[a]phenoxazine-6-carboxamide
CID 18730904
2-amino-7-(diethylamino)phenoxazin-3-one
CID 132509564
3-(1H-benzimidazol-2-yl)-7-(diethylamino)chromen-2-one;3-(1,3-benzothiazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-bromo-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;3-(5-tert-butyl-1,3-benzoxazol-2-yl)-7-(diethylamino)chromen-2-one;7-(diethylamino)-3-(6-methoxy-1,3-benzoxazol-2-yl)chromen-2-one;2-[7-(diethylamino)-2-oxochromen-3-yl]-1,3-benzoxazole-5-carboxylic acid
CID 161382683

Frequently Asked Questions

What is the IUPAC name of 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid?
The IUPAC name of 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid (CID 172848819) is 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid.
What is the SMILES notation for 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid?
The canonical SMILES for 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid is CCC(Oc1cc2ccccc2cc1-c1nc2ccc(N(CC)CC)cc2o1)C(=O)O.
What is the InChIKey of 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid?
The InChIKey is LCHCDDXDNAGRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-4-21(25(28)29)30-22-14-17-10-8-7-9-16(17)13-19(22)24-26-20-12-11-18(15-23(20)31-24)27(5-2)6-3/h7-15,21H,4-6H2,1-3H3,(H,28,29).
What are the key properties of 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid?
2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.74, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[6-(diethylamino)-1,3-benzoxazol-2-yl]naphthalen-2-yl]oxybutanoic acid is sourced from PubChem (CID 172848819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).