[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate

C20H23NO4 — CID 15671139

IUPAC[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C)OC(C)(COc1ccc(N)cc1)CC2
InChIInChI=1S/C20H23NO4/c1-13-18(24-14(2)22)9-4-15-10-11-20(3,25-19(13)15)12-23-17-7-5-16(21)6-8-17/h4-9H,10-12,21H2,1-3H3
InChIKeyPCOPWLSWNWYEOM-UHFFFAOYSA-N
MW341.41 g/mol
LogP3.67
Rot. Bonds4

About [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate

[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate (PubChem CID 15671139) has the molecular formula C20H23NO4 and a molecular weight of 341.41 g/mol. Its IUPAC name is [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate.

Molecular Properties

Compound Name[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
PubChem CID15671139
Molecular FormulaC20H23NO4
Molecular Weight341.41 g/mol
Exact Mass341.16
IUPAC Name[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(c1C)OC(C)(COc1ccc(N)cc1)CC2
InChIInChI=1S/C20H23NO4/c1-13-18(24-14(2)22)9-4-15-10-11-20(3,25-19(13)15)12-23-17-7-5-16(21)6-8-17/h4-9H,10-12,21H2,1-3H3
InChIKeyPCOPWLSWNWYEOM-UHFFFAOYSA-N
XLogP3.67
TPSA70.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[[4-[(ethoxycarbonylamino)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881947
2-[(4-aminophenoxy)methyl]-7-hydroxy-2,8-dimethyl-3H-chromen-4-one
CID 15671154
[2-[[4-(benzylsulfonylamino)phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] acetate
CID 139881971
[2,5,7,8-tetramethyl-2-[[4-[methyl-(2-phenylacetyl)amino]phenoxy]methyl]-3,4-dihydrochromen-6-yl] acetate
CID 139881949
methyl 6-[[4-[(6-acetyloxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methoxy]phenyl]carbamoyl]pyridine-3-carboxylate
CID 139881907
[2-[[4-[bis(pyridine-3-carbonyl)amino]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] pyridine-3-carboxylate
CID 139881973
[2-[(4-aminophenoxy)methyl]-4,6-ditert-butyl-2-methyl-3H-1-benzofuran-5-yl] acetate
CID 23288021
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 8-aminooctanoate
CID 57400068
(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)methyl 4-methoxybenzoate
CID 146681010
[2,7,8-trimethyl-2-(13,13,13-trifluoro-4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] acetate
CID 10006637
2-[(4-aminophenoxy)methyl]-2,5,7-trimethyl-3H-chromen-4-one
CID 15671146
[2-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]-2,5,7,8-tetramethyl-3,4-dihydrochromen-6-yl] 4-(2-acetamidoethylamino)-4-oxobutanoate
CID 57403587

Frequently Asked Questions

What is the IUPAC name of [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate?
The IUPAC name of [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate (CID 15671139) is [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate.
What is the SMILES notation for [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate?
The canonical SMILES for [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate is CC(=O)Oc1ccc2c(c1C)OC(C)(COc1ccc(N)cc1)CC2.
What is the InChIKey of [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate?
The InChIKey is PCOPWLSWNWYEOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO4/c1-13-18(24-14(2)22)9-4-15-10-11-20(3,25-19(13)15)12-23-17-7-5-16(21)6-8-17/h4-9H,10-12,21H2,1-3H3.
What are the key properties of [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate?
[2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate has a molecular weight of 341.41 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-aminophenoxy)methyl]-2,8-dimethyl-3,4-dihydrochromen-7-yl] acetate is sourced from PubChem (CID 15671139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).