2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one

C19H19NO5 — CID 101427605

IUPAC2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(N(CCO)CCO)cc2)oc2ccccc12
InChIInChI=1S/C19H19NO5/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)19-18(24)17(23)15-3-1-2-4-16(15)25-19/h1-8,21-22,24H,9-12H2
InChIKeyNINAGNDWPXVZLU-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.96
Rot. Bonds6

About 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one

2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one (PubChem CID 101427605) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one.

Molecular Properties

Compound Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
PubChem CID101427605
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one
SMILESO=c1c(O)c(-c2ccc(N(CCO)CCO)cc2)oc2ccccc12
InChIInChI=1S/C19H19NO5/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)19-18(24)17(23)15-3-1-2-4-16(15)25-19/h1-8,21-22,24H,9-12H2
InChIKeyNINAGNDWPXVZLU-UHFFFAOYSA-N
XLogP1.96
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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2-(4-hydroxyphenyl)-3-methylchromen-4-one
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2-(3,5-dimethoxyphenyl)-3-hydroxychromen-4-one
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cobalt;3-hydroxy-2-phenylchromen-4-one;2-[2-[(2-hydroxyphenyl)methylideneamino]ethyliminomethyl]phenol
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Frequently Asked Questions

What is the IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one?
The IUPAC name of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one (CID 101427605) is 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one.
What is the SMILES notation for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one?
The canonical SMILES for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one is O=c1c(O)c(-c2ccc(N(CCO)CCO)cc2)oc2ccccc12.
What is the InChIKey of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one?
The InChIKey is NINAGNDWPXVZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-11-9-20(10-12-22)14-7-5-13(6-8-14)19-18(24)17(23)15-3-1-2-4-16(15)25-19/h1-8,21-22,24H,9-12H2.
What are the key properties of 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one?
2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one has a molecular weight of 341.36 g/mol, XLogP of 1.96, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[bis(2-hydroxyethyl)amino]phenyl]-3-hydroxychromen-4-one is sourced from PubChem (CID 101427605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).