5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid

C18H13NO6 — CID 136543079

IUPAC5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(=Cc1ccc(O)c(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C18H13NO6/c20-14-6-5-10(8-12(14)18(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8,20H,9H2,(H,21,22)(H,23,24)
InChIKeyMIUAYFIZCPIYPN-UHFFFAOYSA-N
MW339.30 g/mol
LogP3.25
Rot. Bonds5

About 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid

5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid (PubChem CID 136543079) has the molecular formula C18H13NO6 and a molecular weight of 339.30 g/mol. Its IUPAC name is 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
PubChem CID136543079
Molecular FormulaC18H13NO6
Molecular Weight339.30 g/mol
Exact Mass339.07
IUPAC Name5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
SMILESO=C(O)CC(=Cc1ccc(O)c(C(=O)O)c1)c1nc2ccccc2o1
InChIInChI=1S/C18H13NO6/c20-14-6-5-10(8-12(14)18(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8,20H,9H2,(H,21,22)(H,23,24)
InChIKeyMIUAYFIZCPIYPN-UHFFFAOYSA-N
XLogP3.25
TPSA120.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.30
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247
(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-propan-2-ylphenyl)but-3-enoate
CID 7802653

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid?
The IUPAC name of 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid (CID 136543079) is 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid.
What is the SMILES notation for 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid?
The canonical SMILES for 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid is O=C(O)CC(=Cc1ccc(O)c(C(=O)O)c1)c1nc2ccccc2o1.
What is the InChIKey of 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid?
The InChIKey is MIUAYFIZCPIYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO6/c20-14-6-5-10(8-12(14)18(23)24)7-11(9-16(21)22)17-19-13-3-1-2-4-15(13)25-17/h1-8,20H,9H2,(H,21,22)(H,23,24).
What are the key properties of 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid?
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid has a molecular weight of 339.30 g/mol, XLogP of 3.25, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid is sourced from PubChem (CID 136543079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).