1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole

C19H17NO3 — CID 24800556

IUPAC1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
SMILESCOc1ccc(-c2onc3c2-c2ccccc2CC3)cc1OC
InChIInChI=1S/C19H17NO3/c1-21-16-10-8-13(11-17(16)22-2)19-18-14-6-4-3-5-12(14)7-9-15(18)20-23-19/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyBBRWIAVDZJLJCI-UHFFFAOYSA-N
MW307.35 g/mol
LogP4.12
Rot. Bonds3

About 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole

1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole (PubChem CID 24800556) has the molecular formula C19H17NO3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole.

Molecular Properties

Compound Name1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
PubChem CID24800556
Molecular FormulaC19H17NO3
Molecular Weight307.35 g/mol
Exact Mass307.12
IUPAC Name1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole
SMILESCOc1ccc(-c2onc3c2-c2ccccc2CC3)cc1OC
InChIInChI=1S/C19H17NO3/c1-21-16-10-8-13(11-17(16)22-2)19-18-14-6-4-3-5-12(14)7-9-15(18)20-23-19/h3-6,8,10-11H,7,9H2,1-2H3
InChIKeyBBRWIAVDZJLJCI-UHFFFAOYSA-N
XLogP4.12
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3,5-bis(3,4-dimethoxyphenyl)-1,2-oxazole
CID 19585869
(3S)-N-[5-(4,5-dihydrobenzo[g][2,1]benzoxazol-3-yl)-2-methoxyphenyl]-3,5,5-trimethylhexanamide
CID 92769867
5-(2,3-dihydroindol-1-yl)-3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazole
CID 20912208
methyl 1-(3,4,5-trimethoxyphenyl)-4,5-dihydrobenzo[e]indazole-2-carboxylate
CID 101267252
6,7,14,15-tetramethoxytetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaene
CID 172869288
10-(3,4-dimethoxyphenyl)-9-methyltetracyclo[9.7.0.02,7.012,17]octadeca-1(11),2,4,6,9,12,14,16-octaen-8-one
CID 23650307
5-(3,4-dimethoxyphenyl)-3-methyl-4-phenyl-1,2-dihydro-3-benzazepine
CID 101417678
2-(3,4-dimethoxyphenyl)-4-(2-methoxyphenyl)-1,3-thiazole
CID 9452291
3-(3,4-dimethoxyphenyl)-2-(4-iodophenyl)-4,5-dihydrobenzo[g]indazole
CID 71518434
7,8-dimethoxy-3-(4-methoxyphenyl)-4,5-dihydrobenzo[g][1,2]benzoxazole
CID 90677089
3-(3,4,5-trimethoxyphenyl)benzo[f][1,2]benzoxazole-4,9-dione
CID 165015625
4-(3,4-dimethoxyphenyl)-5-(4-methoxynaphthalen-1-yl)-1,2-oxazole
CID 151726229

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole?
The IUPAC name of 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole (CID 24800556) is 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole.
What is the SMILES notation for 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole?
The canonical SMILES for 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole is COc1ccc(-c2onc3c2-c2ccccc2CC3)cc1OC.
What is the InChIKey of 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole?
The InChIKey is BBRWIAVDZJLJCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO3/c1-21-16-10-8-13(11-17(16)22-2)19-18-14-6-4-3-5-12(14)7-9-15(18)20-23-19/h3-6,8,10-11H,7,9H2,1-2H3.
What are the key properties of 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole?
1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole has a molecular weight of 307.35 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethoxyphenyl)-4,5-dihydrobenzo[e][2,1]benzoxazole is sourced from PubChem (CID 24800556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).