7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one

C24H29NO7 — CID 57393003

IUPAC7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1
InChIInChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(14-20(19)32-24(27)23(15)29-5)31-9-7-6-8-30-18-11-16(25(2)3)10-17(26)12-18/h10-14,26H,6-9H2,1-5H3
InChIKeyXPLUXJZLCXRYPW-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds10

About 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one

7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one (PubChem CID 57393003) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one
PubChem CID57393003
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1
InChIInChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(14-20(19)32-24(27)23(15)29-5)31-9-7-6-8-30-18-11-16(25(2)3)10-17(26)12-18/h10-14,26H,6-9H2,1-5H3
InChIKeyXPLUXJZLCXRYPW-UHFFFAOYSA-N
XLogP4.13
TPSA90.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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]-3,6-dimethoxy-4-methylchromen-2-one?
The IUPAC name of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one (CID 57393003) is 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one.
What is the SMILES notation for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one?
The canonical SMILES for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one is COc1cc2c(C)c(OC)c(=O)oc2cc1OCCCCOc1cc(O)cc(N(C)C)c1.
What is the InChIKey of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one?
The InChIKey is XPLUXJZLCXRYPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(14-20(19)32-24(27)23(15)29-5)31-9-7-6-8-30-18-11-16(25(2)3)10-17(26)12-18/h10-14,26H,6-9H2,1-5H3.
What are the key properties of 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one?
7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one has a molecular weight of 443.50 g/mol, XLogP of 4.13, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one is sourced from PubChem (CID 57393003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).