(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid

C19H16O4 — CID 139839434

IUPAC(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid
SMILESCOc1ccc2c(c1)/C(=C/C=C/C(=O)O)c1ccccc1CO2
InChIInChI=1S/C19H16O4/c1-22-14-9-10-18-17(11-14)16(7-4-8-19(20)21)15-6-3-2-5-13(15)12-23-18/h2-11H,12H2,1H3,(H,20,21)/b8-4+,16-7+
InChIKeyVVJNGLOMCYMONH-GSHVKDJDSA-N
MW308.33 g/mol
LogP3.66
Rot. Bonds3

About (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid

(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid (PubChem CID 139839434) has the molecular formula C19H16O4 and a molecular weight of 308.33 g/mol. Its IUPAC name is (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid.

Molecular Properties

Compound Name(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid
PubChem CID139839434
Molecular FormulaC19H16O4
Molecular Weight308.33 g/mol
Exact Mass308.10
IUPAC Name(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid
SMILESCOc1ccc2c(c1)/C(=C/C=C/C(=O)O)c1ccccc1CO2
InChIInChI=1S/C19H16O4/c1-22-14-9-10-18-17(11-14)16(7-4-8-19(20)21)15-6-3-2-5-13(15)12-23-18/h2-11H,12H2,1H3,(H,20,21)/b8-4+,16-7+
InChIKeyVVJNGLOMCYMONH-GSHVKDJDSA-N
XLogP3.66
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-6H-benzo[c]chromene
CID 10798586
(11S)-2-methoxy-6,11-dihydrobenzo[c][1]benzoxepine-11-carboxylic acid
CID 129362599
7,15-dimethoxy-11-oxatetracyclo[11.4.0.02,4.05,10]heptadeca-1(13),2(4),5(10),6,8,14,16-heptaen-3-one
CID 102343711
methyl 2-(6H-benzo[c][1]benzoxepin-11-ylidene)acetate
CID 139710128
[11-[2-(4,7-dimethylbenzimidazol-1-yl)ethylidene]-6H-benzo[c][1]benzoxepin-2-yl] hydrogen carbonate
CID 67757702
ethane;methyl 2-[(11Z)-11-(3-hydroxypropylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetate
CID 144714408
2-[(11E)-11-(2-chloroethylidene)-6H-benzo[c][1]benzoxepin-2-yl]acetic acid
CID 19088566
methyl 2-[11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 139600509
methyl 2-[(11Z)-11-[3-(methylamino)propylidene]-6H-benzo[c][1]benzoxepin-2-yl]acetate;2,2,2-trifluoroacetic acid
CID 71315783
(11E)-11-ethylidene-6H-benzo[c][1]benzoxepine
CID 142906679
[(3E)-3-[2-(carboxymethyl)-6H-benzo[c][1]benzoxepin-11-ylidene]propyl]-dimethylazanium chloride
CID 171114827
(4Z)-4-(methoxymethylidene)-1H-isochromen-3-one
CID 176896328

Frequently Asked Questions

What is the IUPAC name of (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid?
The IUPAC name of (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid (CID 139839434) is (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid.
What is the SMILES notation for (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid?
The canonical SMILES for (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid is COc1ccc2c(c1)/C(=C/C=C/C(=O)O)c1ccccc1CO2.
What is the InChIKey of (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid?
The InChIKey is VVJNGLOMCYMONH-GSHVKDJDSA-N. The full InChI is InChI=1S/C19H16O4/c1-22-14-9-10-18-17(11-14)16(7-4-8-19(20)21)15-6-3-2-5-13(15)12-23-18/h2-11H,12H2,1H3,(H,20,21)/b8-4+,16-7+.
What are the key properties of (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid?
(E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid has a molecular weight of 308.33 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4E)-4-(2-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)but-2-enoic acid is sourced from PubChem (CID 139839434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).