1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one

C25H31NO4 — CID 5298199

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one
SMILESCOc1ccc(CCN2C(=O)OC3(C)CC(C)(C)c4ccccc4C23C)cc1OC
InChIInChI=1S/C25H31NO4/c1-23(2)16-24(3)25(4,19-10-8-7-9-18(19)23)26(22(27)30-24)14-13-17-11-12-20(28-5)21(15-17)29-6/h7-12,15H,13-14,16H2,1-6H3
InChIKeyNYUGTFPAJBIDBX-UHFFFAOYSA-N
MW409.53 g/mol
LogP5.05
Rot. Bonds5

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one

1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one (PubChem CID 5298199) has the molecular formula C25H31NO4 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one
PubChem CID5298199
Molecular FormulaC25H31NO4
Molecular Weight409.53 g/mol
Exact Mass409.23
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one
SMILESCOc1ccc(CCN2C(=O)OC3(C)CC(C)(C)c4ccccc4C23C)cc1OC
InChIInChI=1S/C25H31NO4/c1-23(2)16-24(3)25(4,19-10-8-7-9-18(19)23)26(22(27)30-24)14-13-17-11-12-20(28-5)21(15-17)29-6/h7-12,15H,13-14,16H2,1-6H3
InChIKeyNYUGTFPAJBIDBX-UHFFFAOYSA-N
XLogP5.05
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[2-(3,4-dimethoxyphenyl)ethyl]-5,5-dimethyl-1,3-oxazolidine-2,4-dione
CID 11109127
2-[2-(3,4-dimethoxyphenyl)ethyl]-3,4-dihydroisoquinolin-1-one
CID 10859894
(1R,9R,12S)-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-11-oxo-8-oxa-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-triene-12-carboxamide
CID 125429237
10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-11-thione
CID 4075791
1-[2-(3,4-dimethoxyphenyl)ethyl]-6-hydroxy-4,4,6-trimethyl-1,3-diazinane-2-thione
CID 3709373
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-methylimidazolidin-2-one
CID 117026469
(15R,19R)-17-[2-(3,4-dimethoxyphenyl)ethyl]-1-methyl-17-azapentacyclo[6.6.5.02,7.09,14.015,19]nonadeca-2,4,6,9,11,13-hexaene-16,18-dione
CID 1036690
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 11500649
4-benzylidene-3-[2-(3,4-dimethoxyphenyl)ethyl]-1,3-oxazolidin-2-one
CID 71376032
(1S,9R)-10-[2-(3,4-dimethoxyphenyl)ethyl]-6-methoxy-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352645
2,6-bis[2-(3,4-dimethoxyphenyl)ethyl]pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 2731133
(1S,9R)-4-bromo-10-[2-(3,4-dimethoxyphenyl)ethyl]-9-methyl-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-11-thione
CID 98352912

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one (CID 5298199) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one is COc1ccc(CCN2C(=O)OC3(C)CC(C)(C)c4ccccc4C23C)cc1OC.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one?
The InChIKey is NYUGTFPAJBIDBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4/c1-23(2)16-24(3)25(4,19-10-8-7-9-18(19)23)26(22(27)30-24)14-13-17-11-12-20(28-5)21(15-17)29-6/h7-12,15H,13-14,16H2,1-6H3.
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one has a molecular weight of 409.53 g/mol, XLogP of 5.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3a,5,5,9b-tetramethyl-4H-benzo[e][1,3]benzoxazol-2-one is sourced from PubChem (CID 5298199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).