(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine

C17H23NO — CID 144808802

IUPAC(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine
SMILESC=C/C=C1/OC2=C(CCC=C2)N(CCC)C1=C(C)C
InChIInChI=1S/C17H23NO/c1-5-9-16-17(13(3)4)18(12-6-2)14-10-7-8-11-15(14)19-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3/b16-9+
InChIKeyVLXBKAYKGHYLBG-CXUHLZMHSA-N
MW257.38 g/mol
LogP4.65
Rot. Bonds3

About (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine

(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine (PubChem CID 144808802) has the molecular formula C17H23NO and a molecular weight of 257.38 g/mol. Its IUPAC name is (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine
PubChem CID144808802
Molecular FormulaC17H23NO
Molecular Weight257.38 g/mol
Exact Mass257.18
IUPAC Name(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine
SMILESC=C/C=C1/OC2=C(CCC=C2)N(CCC)C1=C(C)C
InChIInChI=1S/C17H23NO/c1-5-9-16-17(13(3)4)18(12-6-2)14-10-7-8-11-15(14)19-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3/b16-9+
InChIKeyVLXBKAYKGHYLBG-CXUHLZMHSA-N
XLogP4.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine?
The IUPAC name of (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine (CID 144808802) is (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine.
What is the SMILES notation for (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine?
The canonical SMILES for (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine is C=C/C=C1/OC2=C(CCC=C2)N(CCC)C1=C(C)C.
What is the InChIKey of (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine?
The InChIKey is VLXBKAYKGHYLBG-CXUHLZMHSA-N. The full InChI is InChI=1S/C17H23NO/c1-5-9-16-17(13(3)4)18(12-6-2)14-10-7-8-11-15(14)19-16/h5,8-9,11H,1,6-7,10,12H2,2-4H3/b16-9+.
What are the key properties of (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine?
(2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine has a molecular weight of 257.38 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3-propan-2-ylidene-2-prop-2-enylidene-4-propyl-5,6-dihydro-1,4-benzoxazine is sourced from PubChem (CID 144808802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).