8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one

C27H27NO6 — CID 42650679

IUPAC8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one
SMILESCOc1ccc(C(c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)cc1OC
InChIInChI=1S/C27H27NO6/c1-16-14-24(29)34-27-18(16)5-6-19-20(27)7-8-21(26(19)30)25(28-10-12-33-13-11-28)17-4-9-22(31-2)23(15-17)32-3/h4-9,14-15,25,30H,10-13H2,1-3H3
InChIKeyVVYUIFPJDMHHCR-UHFFFAOYSA-N
MW461.51 g/mol
LogP4.40
Rot. Bonds5

About 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one

8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one (PubChem CID 42650679) has the molecular formula C27H27NO6 and a molecular weight of 461.51 g/mol. Its IUPAC name is 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one.

Molecular Properties

Compound Name8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one
PubChem CID42650679
Molecular FormulaC27H27NO6
Molecular Weight461.51 g/mol
Exact Mass461.18
IUPAC Name8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one
SMILESCOc1ccc(C(c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)cc1OC
InChIInChI=1S/C27H27NO6/c1-16-14-24(29)34-27-18(16)5-6-19-20(27)7-8-21(26(19)30)25(28-10-12-33-13-11-28)17-4-9-22(31-2)23(15-17)32-3/h4-9,14-15,25,30H,10-13H2,1-3H3
InChIKeyVVYUIFPJDMHHCR-UHFFFAOYSA-N
XLogP4.40
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.51
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

7-hydroxy-4-methyl-8-[morpholin-4-yl(phenyl)methyl]chromen-2-one
CID 11450983
3-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4-hydroxy-1-(2-methoxyethyl)-6-methylpyridin-2-one
CID 54729241
4,5-dimethoxy-2-[morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 4001213
4,5-dimethoxy-2-[(S)-morpholin-4-yl-(3,4,5-trimethoxyphenyl)methyl]phenol
CID 7033134
5-methoxy-2-[(S)-(4-methylpiperazin-1-yl)-(3,4,5-trimethoxyphenyl)methyl]naphthalen-1-ol
CID 29105469
5-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-[1,3]thiazolo[3,2-b][1,2,4]triazol-6-ol
CID 16807458
4,10-dimethyl-9-morpholin-4-ylpyrano[2,3-f]cinnolin-2-one
CID 139233851
2,6-ditert-butyl-4-[(R)-(2,3-dimethoxyphenyl)-morpholin-4-ylmethyl]phenol
CID 1112677
N-[3-[(R)-(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-4,5-dimethylthiophen-2-yl]thiophene-2-carboxamide
CID 93479629
2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylacetonitrile
CID 10945240
(NE)-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethylidene]hydroxylamine
CID 10516865
(2S,3S)-1-(3,4-dimethoxyphenyl)-2-hydroxy-3-(4-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 1481576

Frequently Asked Questions

What is the IUPAC name of 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one?
The IUPAC name of 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one (CID 42650679) is 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one.
What is the SMILES notation for 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one?
The canonical SMILES for 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one is COc1ccc(C(c2ccc3c(ccc4c(C)cc(=O)oc43)c2O)N2CCOCC2)cc1OC.
What is the InChIKey of 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one?
The InChIKey is VVYUIFPJDMHHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO6/c1-16-14-24(29)34-27-18(16)5-6-19-20(27)7-8-21(26(19)30)25(28-10-12-33-13-11-28)17-4-9-22(31-2)23(15-17)32-3/h4-9,14-15,25,30H,10-13H2,1-3H3.
What are the key properties of 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one?
8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one has a molecular weight of 461.51 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(3,4-dimethoxyphenyl)-morpholin-4-ylmethyl]-7-hydroxy-4-methylbenzo[h]chromen-2-one is sourced from PubChem (CID 42650679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).