3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine

C17H18ClNO2 — CID 947563

IUPAC3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2
InChIInChI=1S/C17H18ClNO2/c1-3-20-15-6-7-17-13(8-15)10-19(11-21-17)14-5-4-12(2)16(18)9-14/h4-9H,3,10-11H2,1-2H3
InChIKeyPRYYKLXEEDAHBL-UHFFFAOYSA-N
MW303.79 g/mol
LogP4.40
Rot. Bonds3

About 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine

3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine (PubChem CID 947563) has the molecular formula C17H18ClNO2 and a molecular weight of 303.79 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine
PubChem CID947563
Molecular FormulaC17H18ClNO2
Molecular Weight303.79 g/mol
Exact Mass303.10
IUPAC Name3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine
SMILESCCOc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2
InChIInChI=1S/C17H18ClNO2/c1-3-20-15-6-7-17-13(8-15)10-19(11-21-17)14-5-4-12(2)16(18)9-14/h4-9H,3,10-11H2,1-2H3
InChIKeyPRYYKLXEEDAHBL-UHFFFAOYSA-N
XLogP4.40
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-chlorobenzyl)-6-ethoxy-3,4-dihydro-2H-1,3-benzoxazine
CID 945743
7-[4-(3-Chloro-4-methyl-phenyl)-piperazin-1-ylmethyl]-chromen-2-one
CID 9907332
8-(2-Chloro-benzyloxy)-4-methyl-1,2,5,6-tetrahydro-pyrido[1,2-a]quinolin-3-one
CID 11302657
(2-(2-chlorobenzyloxy)-5-(3-(piperidin-1-yl)propoxy)phenyl)-N,N-dimethylmethanamine
CID 44425555
1-[3-(4-Chloro-3-methylphenoxy)propyl]-4-phenylpiperazine;dihydrochloride
CID 145964846
6-chloro-3-(4-methylphenyl)-3,4-dihydro-2H-1,3-benzoxazine
CID 707548
3-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}propyl-4-(3''-chlorophenyl)piperazine
CID 25155850
2-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}ethyl-4-(3''-chlorophenyl)piperazine
CID 25156688
4-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}butyl-4-(3''-trifluoromethylphenyl)piperazine
CID 25158433
5-{2-[2-(3-Methoxyphenyl)ethyl]phenoxy}pentyl-4-(3''-chlorophenyl)piperazine
CID 25155851
6-Chloro-3-(4-ethoxyphenyl)-2,4-dihydro-1,3-benzoxazine
CID 755889
3-(4-chlorophenyl)-6-methoxy-3,4-dihydro-2H-1,3-benzoxazine
CID 866780

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine (CID 947563) is 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine is CCOc1ccc2c(c1)CN(c1ccc(C)c(Cl)c1)CO2.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
The InChIKey is PRYYKLXEEDAHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO2/c1-3-20-15-6-7-17-13(8-15)10-19(11-21-17)14-5-4-12(2)16(18)9-14/h4-9H,3,10-11H2,1-2H3.
What are the key properties of 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine?
3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine has a molecular weight of 303.79 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-6-ethoxy-2,4-dihydro-1,3-benzoxazine is sourced from PubChem (CID 947563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).