4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride

C19H20ClNO4 — CID 44570782

IUPAC4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
SMILESC=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIInChI=1S/C19H19NO4.ClH/c1-2-10-20-11-13(21)12-23-17-9-5-7-15-18(22)14-6-3-4-8-16(14)24-19(15)17;/h2-9,13,20-21H,1,10-12H2;1H
InChIKeyHOBUYAMLABQIHQ-UHFFFAOYSA-N
MW361.83 g/mol
LogP2.88
Rot. Bonds7

About 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride

4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride (PubChem CID 44570782) has the molecular formula C19H20ClNO4 and a molecular weight of 361.83 g/mol. Its IUPAC name is 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride.

Molecular Properties

Compound Name4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
PubChem CID44570782
Molecular FormulaC19H20ClNO4
Molecular Weight361.83 g/mol
Exact Mass361.11
IUPAC Name4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
SMILESC=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl
InChIInChI=1S/C19H19NO4.ClH/c1-2-10-20-11-13(21)12-23-17-9-5-7-15-18(22)14-6-3-4-8-16(14)24-19(15)17;/h2-9,13,20-21H,1,10-12H2;1H
InChIKeyHOBUYAMLABQIHQ-UHFFFAOYSA-N
XLogP2.88
TPSA71.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-5-[2-hydroxy-3-[(1-hydroxy-2-methylpropan-2-yl)amino]propoxy]xanthen-9-one;hydrochloride
CID 25242458
4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]xanthen-9-one
CID 122216516
1-(prop-2-enylamino)-3-pyrimidin-2-yloxypropan-2-ol
CID 70545011
4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-hydroxypropoxy]xanthen-9-one
CID 24795155
4-prop-2-enylxanthen-9-one
CID 19102968
4-iodo-3-prop-2-enoxyxanthen-9-one
CID 13162889
1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 3542105
(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 2114447
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903
3-[(2-hydroxy-3-naphthalen-1-yloxypropyl)amino]propanal;propane
CID 155698850
2-[4-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]-3-methylchromen-4-one
CID 3033107
3-hydroxy-2-methoxy-4-prop-2-enylxanthen-9-one
CID 172638269

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride?
The IUPAC name of 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride (CID 44570782) is 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride.
What is the SMILES notation for 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride?
The canonical SMILES for 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride is C=CCNCC(O)COc1cccc2c(=O)c3ccccc3oc12.Cl.
What is the InChIKey of 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride?
The InChIKey is HOBUYAMLABQIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO4.ClH/c1-2-10-20-11-13(21)12-23-17-9-5-7-15-18(22)14-6-3-4-8-16(14)24-19(15)17;/h2-9,13,20-21H,1,10-12H2;1H.
What are the key properties of 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride?
4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride has a molecular weight of 361.83 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride is sourced from PubChem (CID 44570782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).