(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid

C17H21NO4 — CID 166312371

IUPAC(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C/C=C/C(=O)O
InChIInChI=1S/C17H21NO4/c1-21-13-5-6-14-12(11-13)4-7-15-17(14)22-10-9-18(15)8-2-3-16(19)20/h2-3,5-6,11,15,17H,4,7-10H2,1H3,(H,19,20)/b3-2+
InChIKeyUIXRYHROZTVJKQ-NSCUHMNNSA-N
MW303.36 g/mol
LogP2.02
Rot. Bonds4

About (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid

(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid (PubChem CID 166312371) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
PubChem CID166312371
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid
SMILESCOc1ccc2c(c1)CCC1C2OCCN1C/C=C/C(=O)O
InChIInChI=1S/C17H21NO4/c1-21-13-5-6-14-12(11-13)4-7-15-17(14)22-10-9-18(15)8-2-3-16(19)20/h2-3,5-6,11,15,17H,4,7-10H2,1H3,(H,19,20)/b3-2+
InChIKeyUIXRYHROZTVJKQ-NSCUHMNNSA-N
XLogP2.02
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)propanoate
CID 129243882
(E)-3-cyclobutyl-1-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)prop-2-en-1-one
CID 166315799
(5-cyclopropyl-1,3-oxazol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315798
9-methoxy-4-propyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine
CID 13293117
(1-cyclopropylpyrrol-2-yl)-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)methanone
CID 166315805
3-ethyl-5-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazine-4-carbonyl)-1-methylpyridin-2-one
CID 166314142
(4aR,10bR)-4-ethyl-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-8-ol
CID 13293109
ethyl 3-[8-[(2-chloro-6-ethylphenyl)methoxy]-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl]propanoate
CID 129243923
(E)-but-2-enedioic acid;2-(9-ethoxy-2,3,4a,5,6,11b-hexahydro-[1]benzoxepino[5,4-b][1,4]oxazin-4-yl)-N,N-dimethylethanamine
CID 21296377
(2S)-2-[(1S)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid;(2R)-2-[(1R)-5-methoxy-2,3-dihydro-1H-inden-1-yl]propanoic acid
CID 160877367
(6-methoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-(oxolan-2-yl)methanone
CID 110289151
methyl 2-(5-methoxy-2,3-dihydro-1H-inden-1-yl)butanoate
CID 23529443

Frequently Asked Questions

What is the IUPAC name of (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid (CID 166312371) is (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid is COc1ccc2c(c1)CCC1C2OCCN1C/C=C/C(=O)O.
What is the InChIKey of (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid?
The InChIKey is UIXRYHROZTVJKQ-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H21NO4/c1-21-13-5-6-14-12(11-13)4-7-15-17(14)22-10-9-18(15)8-2-3-16(19)20/h2-3,5-6,11,15,17H,4,7-10H2,1H3,(H,19,20)/b3-2+.
What are the key properties of (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid?
(E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid has a molecular weight of 303.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(8-methoxy-2,3,4a,5,6,10b-hexahydrobenzo[h][1,4]benzoxazin-4-yl)but-2-enoic acid is sourced from PubChem (CID 166312371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).