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

C23H27NO5 — CID 44578443

IUPAC7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIInChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-5-6-10-28-20-12-17(24(3)4)11-18(25)13-20/h7-8,11-14,25H,5-6,9-10H2,1-4H3
InChIKeyNUUDVYYCWRJWMB-UHFFFAOYSA-N
MW397.47 g/mol
LogP4.42
Rot. Bonds8

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

7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one (PubChem CID 44578443) has the molecular formula C23H27NO5 and a molecular weight of 397.47 g/mol. Its IUPAC name is 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one.

Molecular Properties

Compound Name7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one
PubChem CID44578443
Molecular FormulaC23H27NO5
Molecular Weight397.47 g/mol
Exact Mass397.19
IUPAC Name7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one
SMILESCc1c(C)c2ccc(OCCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O
InChIInChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-5-6-10-28-20-12-17(24(3)4)11-18(25)13-20/h7-8,11-14,25H,5-6,9-10H2,1-4H3
InChIKeyNUUDVYYCWRJWMB-UHFFFAOYSA-N
XLogP4.42
TPSA72.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.47
LogP ≤ 54.42
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-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one?
The IUPAC name of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one (CID 44578443) is 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one.
What is the SMILES notation for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one?
The canonical SMILES for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one is Cc1c(C)c2ccc(OCCCCOc3cc(O)cc(N(C)C)c3)cc2oc1=O.
What is the InChIKey of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one?
The InChIKey is NUUDVYYCWRJWMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5/c1-15-16(2)23(26)29-22-14-19(7-8-21(15)22)27-9-5-6-10-28-20-12-17(24(3)4)11-18(25)13-20/h7-8,11-14,25H,5-6,9-10H2,1-4H3.
What are the key properties of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one?
7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one has a molecular weight of 397.47 g/mol, XLogP of 4.42, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,4-dimethylchromen-2-one is sourced from PubChem (CID 44578443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).