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

C24H29NO7 — CID 57396496

IUPAC3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC
InChIInChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(29-5)14-20(19)32-24(27)23(15)31-9-7-6-8-30-18-11-16(25(2)3)10-17(26)12-18/h10-14,26H,6-9H2,1-5H3
InChIKeyINGQQCBCWQDABA-UHFFFAOYSA-N
MW443.50 g/mol
LogP4.13
Rot. Bonds10

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

3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one (PubChem CID 57396496) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one
PubChem CID57396496
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one
SMILESCOc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC
InChIInChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(29-5)14-20(19)32-24(27)23(15)31-9-7-6-8-30-18-11-16(25(2)3)10-17(26)12-18/h10-14,26H,6-9H2,1-5H3
InChIKeyINGQQCBCWQDABA-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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Related Compounds

[3-[4-(3,4-Dimethyl-2-oxochromen-7-yl)oxybutoxy]-5-hydroxyphenyl]-trimethylazanium iodide
CID 44578510
N-butyl-7-tert-butyl-6-hydroxy-N-phenyl-1,4-benzodioxine-2-carboxamide
CID 11079463
4-(3-hydroxy-4-methoxy-N-methylanilino)-7-methoxychromen-2-one
CID 135259599
9-[4-(Dimethylamino)phenyl]-2,6,7-trihydroxy-3h-xanthen-3-one
CID 255296
4,4'-(Ethane-1,2-diylbis(phenylazanediyl))bis(methylene)bis(7,8-dihydroxy-2H-chromen-2-one) (3)
CID 129625867
4,4'-(Ethane-1,2-diylbis(phenylazanediyl))bis(methylene)bis(6,7-dihydroxy-2H-chromen-2-one) (7)
CID 129625868
(E)-N-(4-methyl-2-oxochromen-7-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26878528
7-(3-(3-(dimethylamino)-5-hydroxyphenoxy)propoxy)-3,4-dimethyl-2H-chromen-2-one
CID 44578442
7-(4-(3-(dimethylamino)-5-hydroxyphenoxy)butoxy)-3,4-dimethyl-2H-chromen-2-one
CID 44578443
[3-[3-(3,4-Dimethyl-2-oxochromen-7-yl)oxypropoxy]-5-hydroxyphenyl]-trimethylazanium iodide
CID 44578479
7-[4-[3-(Dimethylamino)-5-hydroxyphenoxy]butoxy]-3,6-dimethoxy-4-methylchromen-2-one
CID 57393003
4-[4-[4-(Dimethylamino)phenyl]phenyl]-5,6,7-trimethoxychromen-2-one
CID 6540193

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one?
The IUPAC name of 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one (CID 57396496) is 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one?
The canonical SMILES for 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one is COc1cc2oc(=O)c(OCCCCOc3cc(O)cc(N(C)C)c3)c(C)c2cc1OC.
What is the InChIKey of 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one?
The InChIKey is INGQQCBCWQDABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-15-19-13-21(28-4)22(29-5)14-20(19)32-24(27)23(15)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 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one?
3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-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 3-[4-[3-(dimethylamino)-5-hydroxyphenoxy]butoxy]-6,7-dimethoxy-4-methylchromen-2-one is sourced from PubChem (CID 57396496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).