2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid

C21H21NO5 — CID 4973834

IUPAC2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc(CC2CCCO2)cc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H21NO5/c23-19-9-8-16(13-18(19)21(25)26)22-20(24)10-7-14-3-5-15(6-4-14)12-17-2-1-11-27-17/h3-10,13,17,23H,1-2,11-12H2,(H,22,24)(H,25,26)
InChIKeyOLOXSTLKTZVTPM-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.46
Rot. Bonds6

About 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid

2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid (PubChem CID 4973834) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid
PubChem CID4973834
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Name2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid
SMILESO=C(C=Cc1ccc(CC2CCCO2)cc1)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C21H21NO5/c23-19-9-8-16(13-18(19)21(25)26)22-20(24)10-7-14-3-5-15(6-4-14)12-17-2-1-11-27-17/h3-10,13,17,23H,1-2,11-12H2,(H,22,24)(H,25,26)
InChIKeyOLOXSTLKTZVTPM-UHFFFAOYSA-N
XLogP3.46
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-5-[3-(oxolan-2-yl)propanoylamino]benzoic acid
CID 43353096
2-hydroxy-5-[[(2R)-oxolane-2-carbonyl]amino]benzoic acid
CID 7268809
(E)-3-(4-chlorophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17195491
2-[4-(2-methoxyphenyl)piperazin-1-yl]-N-(oxolan-2-ylmethyl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42756148
2-hydroxy-4-(oxolan-2-ylmethylcarbamoylamino)benzoic acid
CID 61191613
N-[[2-(dimethylamino)-5-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]-3,3-dimethyl-N-(oxolan-2-ylmethyl)butanamide
CID 42882344
4-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 17205794
(E)-3-(4-nitrophenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 17186947
3-(3,4-dimethoxyphenyl)-N-[4-(oxolan-2-ylmethoxy)phenyl]prop-2-enamide
CID 4957942
(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
3-[4-[[[2-(oxolan-2-yl)acetyl]amino]methyl]phenyl]prop-2-enoic acid
CID 77057744
2-[4,7,10-tris(carboxymethyl)-6-[[4-[[(E)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]amino]phenyl]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 153375234

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid?
The IUPAC name of 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid (CID 4973834) is 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid.
What is the SMILES notation for 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid?
The canonical SMILES for 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid is O=C(C=Cc1ccc(CC2CCCO2)cc1)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid?
The InChIKey is OLOXSTLKTZVTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c23-19-9-8-16(13-18(19)21(25)26)22-20(24)10-7-14-3-5-15(6-4-14)12-17-2-1-11-27-17/h3-10,13,17,23H,1-2,11-12H2,(H,22,24)(H,25,26).
What are the key properties of 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid?
2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid has a molecular weight of 367.40 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-[3-[4-(oxolan-2-ylmethyl)phenyl]prop-2-enoylamino]benzoic acid is sourced from PubChem (CID 4973834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).