7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one

C22H25NO5 — CID 44578442

IUPAC7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIInChI=1S/C22H25NO5/c1-14-15(2)22(25)28-21-13-18(6-7-20(14)21)26-8-5-9-27-19-11-16(23(3)4)10-17(24)12-19/h6-7,10-13,24H,5,8-9H2,1-4H3
InChIKeyQNRVDIWYAZDPMV-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.03
Rot. Bonds7

About 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one

7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one (PubChem CID 44578442) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one
PubChem CID44578442
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIInChI=1S/C22H25NO5/c1-14-15(2)22(25)28-21-13-18(6-7-20(14)21)26-8-5-9-27-19-11-16(23(3)4)10-17(24)12-19/h6-7,10-13,24H,5,8-9H2,1-4H3
InChIKeyQNRVDIWYAZDPMV-UHFFFAOYSA-N
XLogP4.03
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one (CID 44578442) is 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O.
What is the InChIKey of 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one?
The InChIKey is QNRVDIWYAZDPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-14-15(2)22(25)28-21-13-18(6-7-20(14)21)26-8-5-9-27-19-11-16(23(3)4)10-17(24)12-19/h6-7,10-13,24H,5,8-9H2,1-4H3.
What are the key properties of 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one?
7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one has a molecular weight of 383.44 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[3-(dimethylamino)-5-hydroxyphenoxy]propoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 44578442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).