2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid

C23H19NO5 — CID 66560521

IUPAC2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19NO5/c25-17-12-16(22(23(27)28)19(26)13-17)10-9-14-5-7-15(8-6-14)11-21-24-18-3-1-2-4-20(18)29-21/h1-8,12-13,25-26H,9-11H2,(H,27,28)
InChIKeyFIRRKFNSARLTHM-UHFFFAOYSA-N
MW389.41 g/mol
LogP4.31
Rot. Bonds6

About 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid

2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid (PubChem CID 66560521) has the molecular formula C23H19NO5 and a molecular weight of 389.41 g/mol. Its IUPAC name is 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid.

Molecular Properties

Compound Name2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid
PubChem CID66560521
Molecular FormulaC23H19NO5
Molecular Weight389.41 g/mol
Exact Mass389.13
IUPAC Name2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid
SMILESO=C(O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19NO5/c25-17-12-16(22(23(27)28)19(26)13-17)10-9-14-5-7-15(8-6-14)11-21-24-18-3-1-2-4-20(18)29-21/h1-8,12-13,25-26H,9-11H2,(H,27,28)
InChIKeyFIRRKFNSARLTHM-UHFFFAOYSA-N
XLogP4.31
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 54.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid?
The IUPAC name of 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid (CID 66560521) is 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid.
What is the SMILES notation for 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid?
The canonical SMILES for 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid is O=C(O)c1c(O)cc(O)cc1CCc1ccc(Cc2nc3ccccc3o2)cc1.
What is the InChIKey of 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid?
The InChIKey is FIRRKFNSARLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO5/c25-17-12-16(22(23(27)28)19(26)13-17)10-9-14-5-7-15(8-6-14)11-21-24-18-3-1-2-4-20(18)29-21/h1-8,12-13,25-26H,9-11H2,(H,27,28).
What are the key properties of 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid?
2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid has a molecular weight of 389.41 g/mol, XLogP of 4.31, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(1,3-benzoxazol-2-ylmethyl)phenyl]ethyl]-4,6-dihydroxybenzoic acid is sourced from PubChem (CID 66560521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).