2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine

C22H29NO3 — CID 163495618

IUPAC2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine
SMILESC=CCOC1=CCC2OC(C)N(C3C=CC(OCC=C)=CC3)C(C)C2=C1
InChIInChI=1S/C22H29NO3/c1-5-13-24-19-9-7-18(8-10-19)23-16(3)21-15-20(25-14-6-2)11-12-22(21)26-17(23)4/h5-7,9-11,15-18,22H,1-2,8,12-14H2,3-4H3
InChIKeyCQKLDSJONRUZOW-UHFFFAOYSA-N
MW355.48 g/mol
LogP4.25
Rot. Bonds7

About 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine

2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine (PubChem CID 163495618) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine.

Molecular Properties

Compound Name2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine
PubChem CID163495618
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine
SMILESC=CCOC1=CCC2OC(C)N(C3C=CC(OCC=C)=CC3)C(C)C2=C1
InChIInChI=1S/C22H29NO3/c1-5-13-24-19-9-7-18(8-10-19)23-16(3)21-15-20(25-14-6-2)11-12-22(21)26-17(23)4/h5-7,9-11,15-18,22H,1-2,8,12-14H2,3-4H3
InChIKeyCQKLDSJONRUZOW-UHFFFAOYSA-N
XLogP4.25
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine with MolForge

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Launch Full Analysis

Related Compounds

Pyranoquinolizidine
CID 129805242
1-[1-[3-(5-Cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)prop-2-enoxy]propyl]piperidine
CID 69046520
7,10-dimethoxy-4-methyl-2,3,4a,5,6,10-hexahydro-1H-benzo[f]quinoline;hydrochloride
CID 70485567
7-methoxy-4-methyl-2,3,4a,5-tetrahydro-1H-benzo[f]quinoline
CID 88337608
1-[1-[3-[5-(Cyclohexa-1,3-dien-1-ylmethyl)-1,4-dioxin-2-yl]prop-2-enoxy]propyl]piperidine
CID 91155560
4-methoxy-N-[(6-methoxycyclohex-2-en-1-yl)methyl]-N-(3-methylbutyl)cyclohexa-2,4-dien-1-amine
CID 138519057
2,5,7,8,9,10,10a,11-Octahydropyrano[2,3-b]quinolizine
CID 153673210
3-Methyl-1,2,4,5,7,8-hexahydrochromeno[3,4-c]pyridine
CID 163806481
ethane;(9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
CID 172392541
4-Chromen-5-ylidene-1-methylpiperidine
CID 172739715
ethane;(1R,9S)-12-propan-2-yl-8-oxa-12-azatricyclo[7.3.1.02,7]trideca-2(7),3-diene
CID 178025084
7,10-dimethoxy-4-methyl-2,3,4a,5,6,10-hexahydro-1H-benzo[f]quinoline
CID 70485568

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine?
The IUPAC name of 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine (CID 163495618) is 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine.
What is the SMILES notation for 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine?
The canonical SMILES for 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine is C=CCOC1=CCC2OC(C)N(C3C=CC(OCC=C)=CC3)C(C)C2=C1.
What is the InChIKey of 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine?
The InChIKey is CQKLDSJONRUZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO3/c1-5-13-24-19-9-7-18(8-10-19)23-16(3)21-15-20(25-14-6-2)11-12-22(21)26-17(23)4/h5-7,9-11,15-18,22H,1-2,8,12-14H2,3-4H3.
What are the key properties of 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine?
2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine has a molecular weight of 355.48 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-6-prop-2-enoxy-3-(4-prop-2-enoxycyclohexa-2,4-dien-1-yl)-2,4,8,8a-tetrahydro-1,3-benzoxazine is sourced from PubChem (CID 163495618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).